(4R,7S,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one

C28H46O5 — CID 89268771

IUPAC(4R,7S,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
SMILESCCC[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)C/C=C/[C@@H]1C
InChIInChI=1S/C28H46O5/c1-7-10-20(3)27-24(32-27)18-28(6,31)16-9-13-22(5)26-21(4)12-8-11-19(2)14-15-23(29)17-25(30)33-26/h8-9,12-13,16,19-21,23-24,26-27,29,31H,7,10-11,14-15,17-18H2,1-6H3/b12-8+,16-9+,22-13+/t19-,20-,21+,23-,24-,26+,27-,28+/m1/s1
InChIKeyWURKSEJRVDOHSD-QRBNMQDJSA-N
MW462.67 g/mol
LogP5.51
Rot. Bonds8

About (4R,7S,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one

(4R,7S,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one (PubChem CID 89268771) has the molecular formula C28H46O5 and a molecular weight of 462.67 g/mol. Its IUPAC name is (4R,7S,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(4R,7S,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
PubChem CID89268771
Molecular FormulaC28H46O5
Molecular Weight462.67 g/mol
Exact Mass462.33
IUPAC Name(4R,7S,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one
SMILESCCC[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)C/C=C/[C@@H]1C
InChIInChI=1S/C28H46O5/c1-7-10-20(3)27-24(32-27)18-28(6,31)16-9-13-22(5)26-21(4)12-8-11-19(2)14-15-23(29)17-25(30)33-26/h8-9,12-13,16,19-21,23-24,26-27,29,31H,7,10-11,14-15,17-18H2,1-6H3/b12-8+,16-9+,22-13+/t19-,20-,21+,23-,24-,26+,27-,28+/m1/s1
InChIKeyWURKSEJRVDOHSD-QRBNMQDJSA-N
XLogP5.51
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.67
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R,7S,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,7S,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The IUPAC name of (4R,7S,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one (CID 89268771) is (4R,7S,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (4R,7S,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (4R,7S,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one is CCC[C@@H](C)[C@H]1O[C@@H]1C[C@@](C)(O)/C=C/C=C(\C)[C@H]1OC(=O)C[C@H](O)CC[C@H](C)C/C=C/[C@@H]1C.
What is the InChIKey of (4R,7S,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
The InChIKey is WURKSEJRVDOHSD-QRBNMQDJSA-N. The full InChI is InChI=1S/C28H46O5/c1-7-10-20(3)27-24(32-27)18-28(6,31)16-9-13-22(5)26-21(4)12-8-11-19(2)14-15-23(29)17-25(30)33-26/h8-9,12-13,16,19-21,23-24,26-27,29,31H,7,10-11,14-15,17-18H2,1-6H3/b12-8+,16-9+,22-13+/t19-,20-,21+,23-,24-,26+,27-,28+/m1/s1.
What are the key properties of (4R,7S,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one?
(4R,7S,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one has a molecular weight of 462.67 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,9E,11S,12S)-4-hydroxy-12-[(2E,4E,6R)-6-hydroxy-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,11-dimethyl-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 89268771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).