Thalassospiramide E7
PubChem CID
138857861
Structure
Molecular Formula
Synonyms
Thalassospiramide E7
Molecular Weight
1170.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2019-08-28
- Modify:2024-12-07
Chemical Structure Depiction
Conformer generation is disallowed since too many atoms, too flexible
(Z)-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1,3-dihydroxy-5-[[(2S)-1-[[(E,2R)-1-hydroxy-5-[[(2S)-1-[[(3S,6S,9E,11R)-3-[(4-hydroxyphenyl)methyl]-4-methyl-2,5,8-trioxo-6-propan-2-yl-1-oxa-4,7-diazacyclododec-9-en-11-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]dec-3-enamide
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)
InChI=1S/C58H91N9O16/c1-11-12-13-14-15-16-17-18-45(73)61-42(31-70)53(77)66-51(35(6)7)56(80)62-41(30-69)44(72)28-48(76)65-50(34(4)5)54(78)59-38(29-68)21-25-46(74)63-49(33(2)3)55(79)60-39-22-26-47(75)64-52(36(8)9)57(81)67(10)43(58(82)83-32-39)27-37-19-23-40(71)24-20-37/h16-17,19-26,33-36,38-39,41-44,49-52,68-72H,11-15,18,27-32H2,1-10H3,(H,59,78)(H,60,79)(H,61,73)(H,62,80)(H,63,74)(H,64,75)(H,65,76)(H,66,77)/b17-16-,25-21+,26-22+/t38-,39-,41+,42+,43+,44+,49+,50+,51+,52+/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
MAQCWUBEKREBOQ-BSKRVYAQSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)
CCCCCC/C=C\CC(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)[C@H](CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)/C=C/C(=O)N[C@@H](C(C)C)C(=O)N[C@H]\1COC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)/C=C1)C(C)C)C)CC2=CC=C(C=C2)O)O
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)
C58H91N9O16
Computed by PubChem 2.1 (PubChem release 2019.06.18)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
1170.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.8
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
13
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
16
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
32
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
1169.65837785 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
1169.65837785 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
381Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
83
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
2210
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
10
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
3
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
CONTENTS