(1S,2S,7R,10R,11S,14S,15S,23R,24R)-7-hydroxy-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.018,23]pentacosa-4,17-dien-16-one

C27H38O2 — CID 99576145

About (1S,2S,7R,10R,11S,14S,15S,23R,24R)-7-hydroxy-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.018,23]pentacosa-4,17-dien-16-one

(1S,2S,7R,10R,11S,14S,15S,23R,24R)-7-hydroxy-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.018,23]pentacosa-4,17-dien-16-one (PubChem CID 99576145) has the molecular formula C27H38O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is (1S,2S,7R,10R,11S,14S,15S,23R,24R)-7-hydroxy-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.018,23]pentacosa-4,17-dien-16-one.

Molecular Properties

• Compound Name: (1S,2S,7R,10R,11S,14S,15S,23R,24R)-7-hydroxy-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.018,23]pentacosa-4,17-dien-16-one
• PubChem CID: 99576145
• Molecular Formula: C27H38O2
• Molecular Weight: 394.60 g/mol
• Exact Mass: 394.29
• IUPAC Name: (1S,2S,7R,10R,11S,14S,15S,23R,24R)-7-hydroxy-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.018,23]pentacosa-4,17-dien-16-one
• SMILES: C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C[C@@H]1[C@H]3CCCCC3=CC(=O)[C@@H]12
• InChI: InChI=1S/C27H38O2/c1-26-11-9-18(28)14-17(26)7-8-20-22(26)10-12-27(2)23(20)15-21-19-6-4-3-5-16(19)13-24(29)25(21)27/h7,13,18-23,25,28H,3-6,8-12,14-15H2,1-2H3/t18-,19+,20-,21-,22+,23+,25-,26+,27+/m1/s1
• InChIKey: RWSNWUWVSNWYPS-SHOVYKMPSA-N
• XLogP: 5.85
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.60
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,7R,10R,11S,14S,15S,23R,24R)-7-hydroxy-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.018,23]pentacosa-4,17-dien-16-one?

The IUPAC name of (1S,2S,7R,10R,11S,14S,15S,23R,24R)-7-hydroxy-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.018,23]pentacosa-4,17-dien-16-one (CID 99576145) is (1S,2S,7R,10R,11S,14S,15S,23R,24R)-7-hydroxy-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.018,23]pentacosa-4,17-dien-16-one.

What is the SMILES notation for (1S,2S,7R,10R,11S,14S,15S,23R,24R)-7-hydroxy-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.018,23]pentacosa-4,17-dien-16-one?

The canonical SMILES for (1S,2S,7R,10R,11S,14S,15S,23R,24R)-7-hydroxy-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.018,23]pentacosa-4,17-dien-16-one is C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C[C@@H]1[C@H]3CCCCC3=CC(=O)[C@@H]12.

What is the InChIKey of (1S,2S,7R,10R,11S,14S,15S,23R,24R)-7-hydroxy-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.018,23]pentacosa-4,17-dien-16-one?

The InChIKey is RWSNWUWVSNWYPS-SHOVYKMPSA-N. The full InChI is InChI=1S/C27H38O2/c1-26-11-9-18(28)14-17(26)7-8-20-22(26)10-12-27(2)23(20)15-21-19-6-4-3-5-16(19)13-24(29)25(21)27/h7,13,18-23,25,28H,3-6,8-12,14-15H2,1-2H3/t18-,19+,20-,21-,22+,23+,25-,26+,27+/m1/s1.

What are the key properties of (1S,2S,7R,10R,11S,14S,15S,23R,24R)-7-hydroxy-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.018,23]pentacosa-4,17-dien-16-one?

(1S,2S,7R,10R,11S,14S,15S,23R,24R)-7-hydroxy-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.018,23]pentacosa-4,17-dien-16-one has a molecular weight of 394.60 g/mol, XLogP of 5.85, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,7R,10R,11S,14S,15S,23R,24R)-7-hydroxy-10,14-dimethylhexacyclo[12.11.0.02,11.05,10.015,24.018,23]pentacosa-4,17-dien-16-one is sourced from PubChem (CID 99576145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).