(1R,4R,4aS,6aR,6aS,6bR,8aR,12aR,14aR,14bR)-1-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-3-one

C30H48O2 — CID 163011561

About (1R,4R,4aS,6aR,6aS,6bR,8aR,12aR,14aR,14bR)-1-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-3-one

(1R,4R,4aS,6aR,6aS,6bR,8aR,12aR,14aR,14bR)-1-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-3-one (PubChem CID 163011561) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is (1R,4R,4aS,6aR,6aS,6bR,8aR,12aR,14aR,14bR)-1-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-3-one.

Molecular Properties

• Compound Name: (1R,4R,4aS,6aR,6aS,6bR,8aR,12aR,14aR,14bR)-1-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-3-one
• PubChem CID: 163011561
• Molecular Formula: C30H48O2
• Molecular Weight: 440.71 g/mol
• Exact Mass: 440.37
• IUPAC Name: (1R,4R,4aS,6aR,6aS,6bR,8aR,12aR,14aR,14bR)-1-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-3-one
• SMILES: C[C@H]1C(=O)C[C@@H](O)[C@H]2[C@]1(C)C=C[C@@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C
• InChI: InChI=1S/C30H48O2/c1-19-20(31)17-21(32)24-27(19,5)10-9-22-28(24,6)14-16-30(8)23-18-25(2,3)11-12-26(23,4)13-15-29(22,30)7/h9-10,19,21-24,32H,11-18H2,1-8H3/t19-,21+,22+,23+,24-,26+,27+,28+,29+,30-/m0/s1
• InChIKey: SYPREGNAAHRXRF-IXNUPWJHSA-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 (1R,4R,4aS,6aR,6aS,6bR,8aR,12aR,14aR,14bR)-1-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-3-one?

The IUPAC name of (1R,4R,4aS,6aR,6aS,6bR,8aR,12aR,14aR,14bR)-1-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-3-one (CID 163011561) is (1R,4R,4aS,6aR,6aS,6bR,8aR,12aR,14aR,14bR)-1-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-3-one.

What is the SMILES notation for (1R,4R,4aS,6aR,6aS,6bR,8aR,12aR,14aR,14bR)-1-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-3-one?

The canonical SMILES for (1R,4R,4aS,6aR,6aS,6bR,8aR,12aR,14aR,14bR)-1-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-3-one is C[C@H]1C(=O)C[C@@H](O)[C@H]2[C@]1(C)C=C[C@@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C.

What is the InChIKey of (1R,4R,4aS,6aR,6aS,6bR,8aR,12aR,14aR,14bR)-1-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-3-one?

The InChIKey is SYPREGNAAHRXRF-IXNUPWJHSA-N. The full InChI is InChI=1S/C30H48O2/c1-19-20(31)17-21(32)24-27(19,5)10-9-22-28(24,6)14-16-30(8)23-18-25(2,3)11-12-26(23,4)13-15-29(22,30)7/h9-10,19,21-24,32H,11-18H2,1-8H3/t19-,21+,22+,23+,24-,26+,27+,28+,29+,30-/m0/s1.

What are the key properties of (1R,4R,4aS,6aR,6aS,6bR,8aR,12aR,14aR,14bR)-1-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-3-one?

(1R,4R,4aS,6aR,6aS,6bR,8aR,12aR,14aR,14bR)-1-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-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 (1R,4R,4aS,6aR,6aS,6bR,8aR,12aR,14aR,14bR)-1-hydroxy-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,6a,7,8,9,10,12,12a,13,14,14b-dodecahydro-1H-picen-3-one is sourced from PubChem (CID 163011561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).