(2R,6aR,6bS,8aR,11R,12S,12aR,14bR)-2-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one

C30H48O2 — CID 118403960

About (2R,6aR,6bS,8aR,11R,12S,12aR,14bR)-2-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one

(2R,6aR,6bS,8aR,11R,12S,12aR,14bR)-2-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one (PubChem CID 118403960) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is (2R,6aR,6bS,8aR,11R,12S,12aR,14bR)-2-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one.

Molecular Properties

• Compound Name: (2R,6aR,6bS,8aR,11R,12S,12aR,14bR)-2-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one
• PubChem CID: 118403960
• Molecular Formula: C30H48O2
• Molecular Weight: 440.71 g/mol
• Exact Mass: 440.37
• IUPAC Name: (2R,6aR,6bS,8aR,11R,12S,12aR,14bR)-2-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one
• SMILES: C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)C(=O)C(C)(C)C5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C30H48O2/c1-18-11-13-27(5)15-16-29(7)20(24(27)19(18)2)9-10-23-28(6)17-21(31)25(32)26(3,4)22(28)12-14-30(23,29)8/h9,18-19,21-24,31H,10-17H2,1-8H3/t18-,19+,21-,22?,23?,24+,27-,28+,29-,30-/m1/s1
• InChIKey: IQEISUOAHIGTIG-UGPCWWKJSA-N
• XLogP: 7.20
• 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	7.20
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 (2R,6aR,6bS,8aR,11R,12S,12aR,14bR)-2-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one?

The IUPAC name of (2R,6aR,6bS,8aR,11R,12S,12aR,14bR)-2-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one (CID 118403960) is (2R,6aR,6bS,8aR,11R,12S,12aR,14bR)-2-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one.

What is the SMILES notation for (2R,6aR,6bS,8aR,11R,12S,12aR,14bR)-2-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one?

The canonical SMILES for (2R,6aR,6bS,8aR,11R,12S,12aR,14bR)-2-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one is C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)C(=O)C(C)(C)C5CC[C@]43C)[C@H]12.

What is the InChIKey of (2R,6aR,6bS,8aR,11R,12S,12aR,14bR)-2-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one?

The InChIKey is IQEISUOAHIGTIG-UGPCWWKJSA-N. The full InChI is InChI=1S/C30H48O2/c1-18-11-13-27(5)15-16-29(7)20(24(27)19(18)2)9-10-23-28(6)17-21(31)25(32)26(3,4)22(28)12-14-30(23,29)8/h9,18-19,21-24,31H,10-17H2,1-8H3/t18-,19+,21-,22?,23?,24+,27-,28+,29-,30-/m1/s1.

What are the key properties of (2R,6aR,6bS,8aR,11R,12S,12aR,14bR)-2-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one?

(2R,6aR,6bS,8aR,11R,12S,12aR,14bR)-2-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one has a molecular weight of 440.71 g/mol, XLogP of 7.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6aR,6bS,8aR,11R,12S,12aR,14bR)-2-hydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one is sourced from PubChem (CID 118403960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).