(6aR,6bR,8aR,12aS,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picen-2-one

C28H36O2 — CID 154730575

IUPAC(6aR,6bR,8aR,12aS,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picen-2-one
SMILESCC1=CC[C@@]2(C)CC[C@@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@]3(C)[C@H]2C1
InChIInChI=1S/C28H36O2/c1-17-9-10-25(3)11-13-27(5)22-8-7-19-18(2)24(30)21(29)16-20(19)26(22,4)12-14-28(27,6)23(25)15-17/h7-9,16,23,30H,10-15H2,1-6H3/t23-,25-,26-,27-,28+/m0/s1
InChIKeyFLMDVQMCMIGPEK-FWWXEKRMSA-N
MW404.59 g/mol
LogP7.16
Rot. Bonds

About (6aR,6bR,8aR,12aS,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picen-2-one

(6aR,6bR,8aR,12aS,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picen-2-one (PubChem CID 154730575) has the molecular formula C28H36O2 and a molecular weight of 404.59 g/mol. Its IUPAC name is (6aR,6bR,8aR,12aS,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picen-2-one.

Molecular Properties

Compound Name(6aR,6bR,8aR,12aS,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picen-2-one
PubChem CID154730575
Molecular FormulaC28H36O2
Molecular Weight404.59 g/mol
Exact Mass404.27
IUPAC Name(6aR,6bR,8aR,12aS,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picen-2-one
SMILESCC1=CC[C@@]2(C)CC[C@@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@]3(C)[C@H]2C1
InChIInChI=1S/C28H36O2/c1-17-9-10-25(3)11-13-27(5)22-8-7-19-18(2)24(30)21(29)16-20(19)26(22,4)12-14-28(27,6)23(25)15-17/h7-9,16,23,30H,10-15H2,1-6H3/t23-,25-,26-,27-,28+/m0/s1
InChIKeyFLMDVQMCMIGPEK-FWWXEKRMSA-N
XLogP7.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (6aR,6bR,8aR,12aS,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,6bR,8aR,12aS,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picen-2-one?
The IUPAC name of (6aR,6bR,8aR,12aS,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picen-2-one (CID 154730575) is (6aR,6bR,8aR,12aS,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picen-2-one.
What is the SMILES notation for (6aR,6bR,8aR,12aS,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picen-2-one?
The canonical SMILES for (6aR,6bR,8aR,12aS,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picen-2-one is CC1=CC[C@@]2(C)CC[C@@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@]3(C)[C@H]2C1.
What is the InChIKey of (6aR,6bR,8aR,12aS,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picen-2-one?
The InChIKey is FLMDVQMCMIGPEK-FWWXEKRMSA-N. The full InChI is InChI=1S/C28H36O2/c1-17-9-10-25(3)11-13-27(5)22-8-7-19-18(2)24(30)21(29)16-20(19)26(22,4)12-14-28(27,6)23(25)15-17/h7-9,16,23,30H,10-15H2,1-6H3/t23-,25-,26-,27-,28+/m0/s1.
What are the key properties of (6aR,6bR,8aR,12aS,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picen-2-one?
(6aR,6bR,8aR,12aS,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picen-2-one has a molecular weight of 404.59 g/mol, XLogP of 7.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,6bR,8aR,12aS,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-8,9,12,12a,13,14-hexahydro-7H-picen-2-one is sourced from PubChem (CID 154730575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).