(4aR,6aR,6aS,6bS,8aS,13R,14bS)-6a,13-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,12a,13-dodecahydropicen-3-one

C30H48O4 — CID 90087968

About (4aR,6aR,6aS,6bS,8aS,13R,14bS)-6a,13-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,12a,13-dodecahydropicen-3-one

(4aR,6aR,6aS,6bS,8aS,13R,14bS)-6a,13-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,12a,13-dodecahydropicen-3-one (PubChem CID 90087968) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is (4aR,6aR,6aS,6bS,8aS,13R,14bS)-6a,13-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,12a,13-dodecahydropicen-3-one.

Molecular Properties

• Compound Name: (4aR,6aR,6aS,6bS,8aS,13R,14bS)-6a,13-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,12a,13-dodecahydropicen-3-one
• PubChem CID: 90087968
• Molecular Formula: C30H48O4
• Molecular Weight: 472.71 g/mol
• Exact Mass: 472.36
• IUPAC Name: (4aR,6aR,6aS,6bS,8aS,13R,14bS)-6a,13-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,12a,13-dodecahydropicen-3-one
• SMILES: CC1(C)CC[C@]2(CO)CC[C@]3(C)[C@@](O)(C2C1)[C@H](O)C=C1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@]13C
• InChI: InChI=1S/C30H48O4/c1-24(2)12-14-29(18-31)15-13-28(7)27(6)11-8-19-25(3,4)22(32)9-10-26(19,5)20(27)16-23(33)30(28,34)21(29)17-24/h16,19,21,23,31,33-34H,8-15,17-18H2,1-7H3/t19-,21?,23+,26-,27+,28-,29+,30+/m0/s1
• InChIKey: UGYHRUCJAXNJIT-AMQCHGLPSA-N
• XLogP: 5.44
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.71
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,6aR,6aS,6bS,8aS,13R,14bS)-6a,13-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,12a,13-dodecahydropicen-3-one?

The IUPAC name of (4aR,6aR,6aS,6bS,8aS,13R,14bS)-6a,13-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,12a,13-dodecahydropicen-3-one (CID 90087968) is (4aR,6aR,6aS,6bS,8aS,13R,14bS)-6a,13-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,12a,13-dodecahydropicen-3-one.

What is the SMILES notation for (4aR,6aR,6aS,6bS,8aS,13R,14bS)-6a,13-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,12a,13-dodecahydropicen-3-one?

The canonical SMILES for (4aR,6aR,6aS,6bS,8aS,13R,14bS)-6a,13-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,12a,13-dodecahydropicen-3-one is CC1(C)CC[C@]2(CO)CC[C@]3(C)[C@@](O)(C2C1)[C@H](O)C=C1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@]13C.

What is the InChIKey of (4aR,6aR,6aS,6bS,8aS,13R,14bS)-6a,13-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,12a,13-dodecahydropicen-3-one?

The InChIKey is UGYHRUCJAXNJIT-AMQCHGLPSA-N. The full InChI is InChI=1S/C30H48O4/c1-24(2)12-14-29(18-31)15-13-28(7)27(6)11-8-19-25(3,4)22(32)9-10-26(19,5)20(27)16-23(33)30(28,34)21(29)17-24/h16,19,21,23,31,33-34H,8-15,17-18H2,1-7H3/t19-,21?,23+,26-,27+,28-,29+,30+/m0/s1.

What are the key properties of (4aR,6aR,6aS,6bS,8aS,13R,14bS)-6a,13-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,12a,13-dodecahydropicen-3-one?

(4aR,6aR,6aS,6bS,8aS,13R,14bS)-6a,13-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,12a,13-dodecahydropicen-3-one has a molecular weight of 472.71 g/mol, XLogP of 5.44, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aR,6aS,6bS,8aS,13R,14bS)-6a,13-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,12,12a,13-dodecahydropicen-3-one is sourced from PubChem (CID 90087968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).