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

C28H46O4 — CID 89268768

IUPAC(4R,7S,9E,11S,12S)-4-hydroxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
SMILESCCC[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/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/C28H46O4/c1-7-10-21(4)28-25(31-28)17-20(3)12-9-14-23(6)27-22(5)13-8-11-19(2)15-16-24(29)18-26(30)32-27/h8-9,12-14,19-22,24-25,27-29H,7,10-11,15-18H2,1-6H3/b12-9+,13-8+,23-14+/t19-,20-,21-,22+,24-,25-,27+,28-/m1/s1
InChIKeyHSGOMPZCGTYHQI-OSUABDGQSA-N
MW446.67 g/mol
LogP6.39
Rot. Bonds8

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

(4R,7S,9E,11S,12S)-4-hydroxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one (PubChem CID 89268768) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is (4R,7S,9E,11S,12S)-4-hydroxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one.

Molecular Properties

Compound Name(4R,7S,9E,11S,12S)-4-hydroxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
PubChem CID89268768
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name(4R,7S,9E,11S,12S)-4-hydroxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one
SMILESCCC[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/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/C28H46O4/c1-7-10-21(4)28-25(31-28)17-20(3)12-9-14-23(6)27-22(5)13-8-11-19(2)15-16-24(29)18-26(30)32-27/h8-9,12-14,19-22,24-25,27-29H,7,10-11,15-18H2,1-6H3/b12-9+,13-8+,23-14+/t19-,20-,21-,22+,24-,25-,27+,28-/m1/s1
InChIKeyHSGOMPZCGTYHQI-OSUABDGQSA-N
XLogP6.39
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,7S,9E,11S,12S)-4-hydroxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
The IUPAC name of (4R,7S,9E,11S,12S)-4-hydroxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one (CID 89268768) is (4R,7S,9E,11S,12S)-4-hydroxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one.
What is the SMILES notation for (4R,7S,9E,11S,12S)-4-hydroxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
The canonical SMILES for (4R,7S,9E,11S,12S)-4-hydroxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one is CCC[C@@H](C)[C@H]1O[C@@H]1C[C@H](C)/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-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
The InChIKey is HSGOMPZCGTYHQI-OSUABDGQSA-N. The full InChI is InChI=1S/C28H46O4/c1-7-10-21(4)28-25(31-28)17-20(3)12-9-14-23(6)27-22(5)13-8-11-19(2)15-16-24(29)18-26(30)32-27/h8-9,12-14,19-22,24-25,27-29H,7,10-11,15-18H2,1-6H3/b12-9+,13-8+,23-14+/t19-,20-,21-,22+,24-,25-,27+,28-/m1/s1.
What are the key properties of (4R,7S,9E,11S,12S)-4-hydroxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one?
(4R,7S,9E,11S,12S)-4-hydroxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one has a molecular weight of 446.67 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S,9E,11S,12S)-4-hydroxy-7,11-dimethyl-12-[(2E,4E,6S)-6-methyl-7-[(2R,3R)-3-[(2R)-pentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-1-oxacyclododec-9-en-2-one is sourced from PubChem (CID 89268768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).