(1S,2R,6S,7R,9R,11S,12S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,11,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one

C29H38O5 — CID 163045002

About (1S,2R,6S,7R,9R,11S,12S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,11,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one

(1S,2R,6S,7R,9R,11S,12S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,11,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one (PubChem CID 163045002) has the molecular formula C29H38O5 and a molecular weight of 466.62 g/mol. Its IUPAC name is (1S,2R,6S,7R,9R,11S,12S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,11,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one.

Molecular Properties

• Compound Name: (1S,2R,6S,7R,9R,11S,12S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,11,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one
• PubChem CID: 163045002
• Molecular Formula: C29H38O5
• Molecular Weight: 466.62 g/mol
• Exact Mass: 466.27
• IUPAC Name: (1S,2R,6S,7R,9R,11S,12S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,11,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one
• SMILES: CC1=C(C)C(=O)O[C@@H]([C@@H](C)C2=CC[C@H]3[C@]4(C)C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
• InChI: InChI=1S/C29H38O5/c1-15-13-19(33-25(32)16(15)2)17(3)18-7-8-20-26(18,4)12-11-21-27(20,5)14-24-29(34-24)23(31)10-9-22(30)28(21,29)6/h7,9-10,17,19-21,23-24,31H,8,11-14H2,1-6H3/t17-,19+,20+,21-,23-,24+,26+,27-,28-,29+/m0/s1
• InChIKey: BAGOUUCPVWPZKD-BJKGCPKCSA-N
• XLogP: 4.69
• TPSA: 76.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.62
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,9R,11S,12S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,11,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one?

The IUPAC name of (1S,2R,6S,7R,9R,11S,12S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,11,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one (CID 163045002) is (1S,2R,6S,7R,9R,11S,12S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,11,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one.

What is the SMILES notation for (1S,2R,6S,7R,9R,11S,12S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,11,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one?

The canonical SMILES for (1S,2R,6S,7R,9R,11S,12S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,11,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one is CC1=C(C)C(=O)O[C@@H]([C@@H](C)C2=CC[C@H]3[C@]4(C)C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1.

What is the InChIKey of (1S,2R,6S,7R,9R,11S,12S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,11,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one?

The InChIKey is BAGOUUCPVWPZKD-BJKGCPKCSA-N. The full InChI is InChI=1S/C29H38O5/c1-15-13-19(33-25(32)16(15)2)17(3)18-7-8-20-26(18,4)12-11-21-27(20,5)14-24-29(34-24)23(31)10-9-22(30)28(21,29)6/h7,9-10,17,19-21,23-24,31H,8,11-14H2,1-6H3/t17-,19+,20+,21-,23-,24+,26+,27-,28-,29+/m0/s1.

What are the key properties of (1S,2R,6S,7R,9R,11S,12S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,11,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one?

(1S,2R,6S,7R,9R,11S,12S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,11,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one has a molecular weight of 466.62 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6S,7R,9R,11S,12S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-hydroxy-2,11,16-trimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-3-one is sourced from PubChem (CID 163045002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).