(3S,6R,11R,12S,15S,16R,19S,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-en-8-one

C30H48O2 — CID 163031487

About (3S,6R,11R,12S,15S,16R,19S,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-en-8-one

(3S,6R,11R,12S,15S,16R,19S,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-en-8-one (PubChem CID 163031487) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is (3S,6R,11R,12S,15S,16R,19S,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-en-8-one.

Molecular Properties

• Compound Name: (3S,6R,11R,12S,15S,16R,19S,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-en-8-one
• PubChem CID: 163031487
• Molecular Formula: C30H48O2
• Molecular Weight: 440.71 g/mol
• Exact Mass: 440.37
• IUPAC Name: (3S,6R,11R,12S,15S,16R,19S,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-en-8-one
• SMILES: CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)CC3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@H]12
• InChI: InChI=1S/C30H48O2/c1-26(2)21-10-8-19-18-28(5)15-12-22-27(3,4)25(32)14-17-30(22,7)23(28)11-9-20(19)29(21,6)16-13-24(26)31/h8,20-24,31H,9-18H2,1-7H3/t20-,21-,22-,23-,24-,28-,29+,30-/m0/s1
• InChIKey: XDHBNKYGNARLOT-WACDYUABSA-N
• XLogP: 7.35
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.71
LogP ≤ 5	7.35
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 (3S,6R,11R,12S,15S,16R,19S,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-en-8-one?

The IUPAC name of (3S,6R,11R,12S,15S,16R,19S,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-en-8-one (CID 163031487) is (3S,6R,11R,12S,15S,16R,19S,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-en-8-one.

What is the SMILES notation for (3S,6R,11R,12S,15S,16R,19S,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-en-8-one?

The canonical SMILES for (3S,6R,11R,12S,15S,16R,19S,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-en-8-one is CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)CC3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@H]12.

What is the InChIKey of (3S,6R,11R,12S,15S,16R,19S,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-en-8-one?

The InChIKey is XDHBNKYGNARLOT-WACDYUABSA-N. The full InChI is InChI=1S/C30H48O2/c1-26(2)21-10-8-19-18-28(5)15-12-22-27(3,4)25(32)14-17-30(22,7)23(28)11-9-20(19)29(21,6)16-13-24(26)31/h8,20-24,31H,9-18H2,1-7H3/t20-,21-,22-,23-,24-,28-,29+,30-/m0/s1.

What are the key properties of (3S,6R,11R,12S,15S,16R,19S,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-en-8-one?

(3S,6R,11R,12S,15S,16R,19S,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-en-8-one has a molecular weight of 440.71 g/mol, XLogP of 7.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,11R,12S,15S,16R,19S,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-en-8-one is sourced from PubChem (CID 163031487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).