(2R,3S,4R,5S,7S)-13-[[(2R,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-2,4,6-trimethyldeca-7,9-dienoyl]-methylamino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid

C32H56N2O10 — CID 91380587

IUPAC(2R,3S,4R,5S,7S)-13-[[(2R,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-2,4,6-trimethyldeca-7,9-dienoyl]-methylamino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid
SMILESC=CC=C[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)N(C)CC(C)C(O)C(C)C=C[C@@H](O)C[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)O
InChIInChI=1S/C32H56N2O10/c1-10-11-12-18(3)29(44-32(33)43)21(6)28(39)22(7)30(40)34(9)16-19(4)26(37)17(2)13-14-24(35)15-25(36)20(5)27(38)23(8)31(41)42/h10-14,17-29,35-39H,1,15-16H2,2-9H3,(H2,33,43)(H,41,42)/t17?,18-,19?,20+,21-,22+,23+,24+,25-,26?,27-,28-,29-/m0/s1
InChIKeyKBOAIMDAOSQYGY-PVGFPGEGSA-N
MW628.80 g/mol
LogP1.94
Rot. Bonds20

About (2R,3S,4R,5S,7S)-13-[[(2R,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-2,4,6-trimethyldeca-7,9-dienoyl]-methylamino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid

(2R,3S,4R,5S,7S)-13-[[(2R,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-2,4,6-trimethyldeca-7,9-dienoyl]-methylamino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid (PubChem CID 91380587) has the molecular formula C32H56N2O10 and a molecular weight of 628.80 g/mol. Its IUPAC name is (2R,3S,4R,5S,7S)-13-[[(2R,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-2,4,6-trimethyldeca-7,9-dienoyl]-methylamino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid.

Molecular Properties

Compound Name(2R,3S,4R,5S,7S)-13-[[(2R,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-2,4,6-trimethyldeca-7,9-dienoyl]-methylamino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid
PubChem CID91380587
Molecular FormulaC32H56N2O10
Molecular Weight628.80 g/mol
Exact Mass628.39
IUPAC Name(2R,3S,4R,5S,7S)-13-[[(2R,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-2,4,6-trimethyldeca-7,9-dienoyl]-methylamino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid
SMILESC=CC=C[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)N(C)CC(C)C(O)C(C)C=C[C@@H](O)C[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)O
InChIInChI=1S/C32H56N2O10/c1-10-11-12-18(3)29(44-32(33)43)21(6)28(39)22(7)30(40)34(9)16-19(4)26(37)17(2)13-14-24(35)15-25(36)20(5)27(38)23(8)31(41)42/h10-14,17-29,35-39H,1,15-16H2,2-9H3,(H2,33,43)(H,41,42)/t17?,18-,19?,20+,21-,22+,23+,24+,25-,26?,27-,28-,29-/m0/s1
InChIKeyKBOAIMDAOSQYGY-PVGFPGEGSA-N
XLogP1.94
TPSA211.08 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.80
LogP ≤ 51.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2R,3S,4R,5S,7S)-13-[[(2R,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-2,4,6-trimethyldeca-7,9-dienoyl]-methylamino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,7S)-13-[[(2R,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-2,4,6-trimethyldeca-7,9-dienoyl]-methylamino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid?
The IUPAC name of (2R,3S,4R,5S,7S)-13-[[(2R,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-2,4,6-trimethyldeca-7,9-dienoyl]-methylamino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid (CID 91380587) is (2R,3S,4R,5S,7S)-13-[[(2R,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-2,4,6-trimethyldeca-7,9-dienoyl]-methylamino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid.
What is the SMILES notation for (2R,3S,4R,5S,7S)-13-[[(2R,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-2,4,6-trimethyldeca-7,9-dienoyl]-methylamino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid?
The canonical SMILES for (2R,3S,4R,5S,7S)-13-[[(2R,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-2,4,6-trimethyldeca-7,9-dienoyl]-methylamino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid is C=CC=C[C@H](C)[C@H](OC(N)=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)N(C)CC(C)C(O)C(C)C=C[C@@H](O)C[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)O.
What is the InChIKey of (2R,3S,4R,5S,7S)-13-[[(2R,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-2,4,6-trimethyldeca-7,9-dienoyl]-methylamino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid?
The InChIKey is KBOAIMDAOSQYGY-PVGFPGEGSA-N. The full InChI is InChI=1S/C32H56N2O10/c1-10-11-12-18(3)29(44-32(33)43)21(6)28(39)22(7)30(40)34(9)16-19(4)26(37)17(2)13-14-24(35)15-25(36)20(5)27(38)23(8)31(41)42/h10-14,17-29,35-39H,1,15-16H2,2-9H3,(H2,33,43)(H,41,42)/t17?,18-,19?,20+,21-,22+,23+,24+,25-,26?,27-,28-,29-/m0/s1.
What are the key properties of (2R,3S,4R,5S,7S)-13-[[(2R,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-2,4,6-trimethyldeca-7,9-dienoyl]-methylamino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid?
(2R,3S,4R,5S,7S)-13-[[(2R,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-2,4,6-trimethyldeca-7,9-dienoyl]-methylamino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid has a molecular weight of 628.80 g/mol, XLogP of 1.94, 20 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,7S)-13-[[(2R,3S,4S,5S,6S)-5-carbamoyloxy-3-hydroxy-2,4,6-trimethyldeca-7,9-dienoyl]-methylamino]-3,5,7,11-tetrahydroxy-2,4,10,12-tetramethyltridec-8-enoic acid is sourced from PubChem (CID 91380587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).