(4aR,6aS,6bS,8R,8aS,12aS,14bS)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-one

C30H48O2 — CID 163098759

About (4aR,6aS,6bS,8R,8aS,12aS,14bS)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-one

(4aR,6aS,6bS,8R,8aS,12aS,14bS)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-one (PubChem CID 163098759) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is (4aR,6aS,6bS,8R,8aS,12aS,14bS)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-one.

Molecular Properties

• Compound Name: (4aR,6aS,6bS,8R,8aS,12aS,14bS)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-one
• PubChem CID: 163098759
• Molecular Formula: C30H48O2
• Molecular Weight: 440.71 g/mol
• Exact Mass: 440.37
• IUPAC Name: (4aR,6aS,6bS,8R,8aS,12aS,14bS)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-one
• SMILES: CC1(C)CC[C@]2(C)[C@H](O)C[C@]3(C)C4=C(CC[C@@]3(C)[C@@H]2C1)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC4
• InChI: InChI=1S/C30H48O2/c1-25(2)15-16-28(6)22(17-25)29(7)14-11-19-20(30(29,8)18-24(28)32)9-10-21-26(3,4)23(31)12-13-27(19,21)5/h21-22,24,32H,9-18H2,1-8H3/t21-,22+,24+,27+,28-,29-,30+/m0/s1
• InChIKey: LDRHXFKRFCXYGU-VFJCTVDLSA-N
• XLogP: 7.49
• 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	7.49
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 (4aR,6aS,6bS,8R,8aS,12aS,14bS)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-one?

The IUPAC name of (4aR,6aS,6bS,8R,8aS,12aS,14bS)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-one (CID 163098759) is (4aR,6aS,6bS,8R,8aS,12aS,14bS)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-one.

What is the SMILES notation for (4aR,6aS,6bS,8R,8aS,12aS,14bS)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-one?

The canonical SMILES for (4aR,6aS,6bS,8R,8aS,12aS,14bS)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-one is CC1(C)CC[C@]2(C)[C@H](O)C[C@]3(C)C4=C(CC[C@@]3(C)[C@@H]2C1)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC4.

What is the InChIKey of (4aR,6aS,6bS,8R,8aS,12aS,14bS)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-one?

The InChIKey is LDRHXFKRFCXYGU-VFJCTVDLSA-N. The full InChI is InChI=1S/C30H48O2/c1-25(2)15-16-28(6)22(17-25)29(7)14-11-19-20(30(29,8)18-24(28)32)9-10-21-26(3,4)23(31)12-13-27(19,21)5/h21-22,24,32H,9-18H2,1-8H3/t21-,22+,24+,27+,28-,29-,30+/m0/s1.

What are the key properties of (4aR,6aS,6bS,8R,8aS,12aS,14bS)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-one?

(4aR,6aS,6bS,8R,8aS,12aS,14bS)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-one has a molecular weight of 440.71 g/mol, XLogP of 7.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6aS,6bS,8R,8aS,12aS,14bS)-8-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,13,14-dodecahydro-1H-picen-3-one is sourced from PubChem (CID 163098759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).