[(4R,6R,9S,11S,12S,14S,16S)-9-acetyloxy-12,14-dihydroxy-16,17,17-trimethyl-15-methylidene-3-oxo-7-oxapentacyclo[8.5.1.11,12.04,16.06,9]heptadecan-11-yl] benzoate

C29H34O8 — CID 10369083

About [(4R,6R,9S,11S,12S,14S,16S)-9-acetyloxy-12,14-dihydroxy-16,17,17-trimethyl-15-methylidene-3-oxo-7-oxapentacyclo[8.5.1.11,12.04,16.06,9]heptadecan-11-yl] benzoate

[(4R,6R,9S,11S,12S,14S,16S)-9-acetyloxy-12,14-dihydroxy-16,17,17-trimethyl-15-methylidene-3-oxo-7-oxapentacyclo[8.5.1.11,12.04,16.06,9]heptadecan-11-yl] benzoate (PubChem CID 10369083) has the molecular formula C29H34O8 and a molecular weight of 510.58 g/mol. Its IUPAC name is [(4R,6R,9S,11S,12S,14S,16S)-9-acetyloxy-12,14-dihydroxy-16,17,17-trimethyl-15-methylidene-3-oxo-7-oxapentacyclo[8.5.1.11,12.04,16.06,9]heptadecan-11-yl] benzoate.

Molecular Properties

• Compound Name: [(4R,6R,9S,11S,12S,14S,16S)-9-acetyloxy-12,14-dihydroxy-16,17,17-trimethyl-15-methylidene-3-oxo-7-oxapentacyclo[8.5.1.11,12.04,16.06,9]heptadecan-11-yl] benzoate
• PubChem CID: 10369083
• Molecular Formula: C29H34O8
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.23
• IUPAC Name: [(4R,6R,9S,11S,12S,14S,16S)-9-acetyloxy-12,14-dihydroxy-16,17,17-trimethyl-15-methylidene-3-oxo-7-oxapentacyclo[8.5.1.11,12.04,16.06,9]heptadecan-11-yl] benzoate
• SMILES: C=C1[C@@H](O)C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@@]4(C)[C@@H](C[C@H]5OC[C@@]35OC(C)=O)C(=O)CC14C2(C)C
• InChI: InChI=1S/C29H34O8/c1-15-19(31)13-29(34)23(36-24(33)17-9-7-6-8-10-17)22-26(5)18(20(32)12-28(15,26)25(29,3)4)11-21-27(22,14-35-21)37-16(2)30/h6-10,18-19,21-23,31,34H,1,11-14H2,2-5H3/t18-,19-,21+,22?,23?,26+,27-,28?,29+/m0/s1
• InChIKey: DIZCFRYAMJCOSG-MRHSYJKISA-N
• XLogP: 2.61
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,6R,9S,11S,12S,14S,16S)-9-acetyloxy-12,14-dihydroxy-16,17,17-trimethyl-15-methylidene-3-oxo-7-oxapentacyclo[8.5.1.11,12.04,16.06,9]heptadecan-11-yl] benzoate?

The IUPAC name of [(4R,6R,9S,11S,12S,14S,16S)-9-acetyloxy-12,14-dihydroxy-16,17,17-trimethyl-15-methylidene-3-oxo-7-oxapentacyclo[8.5.1.11,12.04,16.06,9]heptadecan-11-yl] benzoate (CID 10369083) is [(4R,6R,9S,11S,12S,14S,16S)-9-acetyloxy-12,14-dihydroxy-16,17,17-trimethyl-15-methylidene-3-oxo-7-oxapentacyclo[8.5.1.11,12.04,16.06,9]heptadecan-11-yl] benzoate.

What is the SMILES notation for [(4R,6R,9S,11S,12S,14S,16S)-9-acetyloxy-12,14-dihydroxy-16,17,17-trimethyl-15-methylidene-3-oxo-7-oxapentacyclo[8.5.1.11,12.04,16.06,9]heptadecan-11-yl] benzoate?

The canonical SMILES for [(4R,6R,9S,11S,12S,14S,16S)-9-acetyloxy-12,14-dihydroxy-16,17,17-trimethyl-15-methylidene-3-oxo-7-oxapentacyclo[8.5.1.11,12.04,16.06,9]heptadecan-11-yl] benzoate is C=C1[C@@H](O)C[C@@]2(O)C(OC(=O)c3ccccc3)C3[C@@]4(C)[C@@H](C[C@H]5OC[C@@]35OC(C)=O)C(=O)CC14C2(C)C.

What is the InChIKey of [(4R,6R,9S,11S,12S,14S,16S)-9-acetyloxy-12,14-dihydroxy-16,17,17-trimethyl-15-methylidene-3-oxo-7-oxapentacyclo[8.5.1.11,12.04,16.06,9]heptadecan-11-yl] benzoate?

The InChIKey is DIZCFRYAMJCOSG-MRHSYJKISA-N. The full InChI is InChI=1S/C29H34O8/c1-15-19(31)13-29(34)23(36-24(33)17-9-7-6-8-10-17)22-26(5)18(20(32)12-28(15,26)25(29,3)4)11-21-27(22,14-35-21)37-16(2)30/h6-10,18-19,21-23,31,34H,1,11-14H2,2-5H3/t18-,19-,21+,22?,23?,26+,27-,28?,29+/m0/s1.

What are the key properties of [(4R,6R,9S,11S,12S,14S,16S)-9-acetyloxy-12,14-dihydroxy-16,17,17-trimethyl-15-methylidene-3-oxo-7-oxapentacyclo[8.5.1.11,12.04,16.06,9]heptadecan-11-yl] benzoate?

[(4R,6R,9S,11S,12S,14S,16S)-9-acetyloxy-12,14-dihydroxy-16,17,17-trimethyl-15-methylidene-3-oxo-7-oxapentacyclo[8.5.1.11,12.04,16.06,9]heptadecan-11-yl] benzoate has a molecular weight of 510.58 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,6R,9S,11S,12S,14S,16S)-9-acetyloxy-12,14-dihydroxy-16,17,17-trimethyl-15-methylidene-3-oxo-7-oxapentacyclo[8.5.1.11,12.04,16.06,9]heptadecan-11-yl] benzoate is sourced from PubChem (CID 10369083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).