(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6,15-dihydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

C28H40O8 — CID 12070589

About (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6,15-dihydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one

(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6,15-dihydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one (PubChem CID 12070589) has the molecular formula C28H40O8 and a molecular weight of 504.62 g/mol. Its IUPAC name is (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6,15-dihydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one.

Molecular Properties

• Compound Name: (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6,15-dihydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
• PubChem CID: 12070589
• Molecular Formula: C28H40O8
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.27
• IUPAC Name: (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6,15-dihydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
• SMILES: C[C@H]1C(=O)O[C@@H]([C@](C)(O)[C@@]2(O)CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C[C@@]1(C)O
• InChI: InChI=1S/C28H40O8/c1-14-22(31)35-21(13-24(14,3)32)26(5,33)27(34)11-9-16-15-12-20-28(36-20)19(30)7-6-18(29)25(28,4)17(15)8-10-23(16,27)2/h6-7,14-17,19-21,30,32-34H,8-13H2,1-5H3/t14-,15-,16-,17-,19-,20+,21+,23-,24+,25-,26-,27+,28+/m0/s1
• InChIKey: VICSJVWLKNWRDW-ZKDWMGDNSA-N
• XLogP: 1.66
• TPSA: 136.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6,15-dihydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one?

The IUPAC name of (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6,15-dihydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one (CID 12070589) is (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6,15-dihydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one.

What is the SMILES notation for (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6,15-dihydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one?

The canonical SMILES for (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6,15-dihydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one is C[C@H]1C(=O)O[C@@H]([C@](C)(O)[C@@]2(O)CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C[C@@]1(C)O.

What is the InChIKey of (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6,15-dihydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one?

The InChIKey is VICSJVWLKNWRDW-ZKDWMGDNSA-N. The full InChI is InChI=1S/C28H40O8/c1-14-22(31)35-21(13-24(14,3)32)26(5,33)27(34)11-9-16-15-12-20-28(36-20)19(30)7-6-18(29)25(28,4)17(15)8-10-23(16,27)2/h6-7,14-17,19-21,30,32-34H,8-13H2,1-5H3/t14-,15-,16-,17-,19-,20+,21+,23-,24+,25-,26-,27+,28+/m0/s1.

What are the key properties of (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6,15-dihydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one?

(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6,15-dihydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one has a molecular weight of 504.62 g/mol, XLogP of 1.66, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6S,7R,9R,11S,12S,15R,16S)-6,15-dihydroxy-15-[(1S)-1-hydroxy-1-[(2R,4R,5R)-4-hydroxy-4,5-dimethyl-6-oxooxan-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one is sourced from PubChem (CID 12070589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).