(4aS,7S,8R,10aR)-8-butyl-1,1,4a,7,8a-pentamethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one

C23H38O — CID 70672671

IUPAC(4aS,7S,8R,10aR)-8-butyl-1,1,4a,7,8a-pentamethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
SMILESCCCC[C@@H]1[C@@H](C)CC=C2C1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C
InChIInChI=1S/C23H38O/c1-7-8-9-17-16(2)10-11-19-22(17,5)14-12-18-21(3,4)20(24)13-15-23(18,19)6/h11,16-18H,7-10,12-15H2,1-6H3/t16-,17+,18-,22?,23-/m0/s1
InChIKeyJRBYOTAQVLFKHE-YQUHCCPFSA-N
MW330.56 g/mol
LogP6.57
Rot. Bonds3

About (4aS,7S,8R,10aR)-8-butyl-1,1,4a,7,8a-pentamethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one

(4aS,7S,8R,10aR)-8-butyl-1,1,4a,7,8a-pentamethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one (PubChem CID 70672671) has the molecular formula C23H38O and a molecular weight of 330.56 g/mol. Its IUPAC name is (4aS,7S,8R,10aR)-8-butyl-1,1,4a,7,8a-pentamethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one.

Molecular Properties

Compound Name(4aS,7S,8R,10aR)-8-butyl-1,1,4a,7,8a-pentamethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
PubChem CID70672671
Molecular FormulaC23H38O
Molecular Weight330.56 g/mol
Exact Mass330.29
IUPAC Name(4aS,7S,8R,10aR)-8-butyl-1,1,4a,7,8a-pentamethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
SMILESCCCC[C@@H]1[C@@H](C)CC=C2C1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C
InChIInChI=1S/C23H38O/c1-7-8-9-17-16(2)10-11-19-22(17,5)14-12-18-21(3,4)20(24)13-15-23(18,19)6/h11,16-18H,7-10,12-15H2,1-6H3/t16-,17+,18-,22?,23-/m0/s1
InChIKeyJRBYOTAQVLFKHE-YQUHCCPFSA-N
XLogP6.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.56
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4aS,7S,8R,10aR)-8-butyl-1,1,4a,7,8a-pentamethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7S,8R,10aR)-8-butyl-1,1,4a,7,8a-pentamethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one?
The IUPAC name of (4aS,7S,8R,10aR)-8-butyl-1,1,4a,7,8a-pentamethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one (CID 70672671) is (4aS,7S,8R,10aR)-8-butyl-1,1,4a,7,8a-pentamethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one.
What is the SMILES notation for (4aS,7S,8R,10aR)-8-butyl-1,1,4a,7,8a-pentamethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one?
The canonical SMILES for (4aS,7S,8R,10aR)-8-butyl-1,1,4a,7,8a-pentamethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one is CCCC[C@@H]1[C@@H](C)CC=C2C1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C.
What is the InChIKey of (4aS,7S,8R,10aR)-8-butyl-1,1,4a,7,8a-pentamethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one?
The InChIKey is JRBYOTAQVLFKHE-YQUHCCPFSA-N. The full InChI is InChI=1S/C23H38O/c1-7-8-9-17-16(2)10-11-19-22(17,5)14-12-18-21(3,4)20(24)13-15-23(18,19)6/h11,16-18H,7-10,12-15H2,1-6H3/t16-,17+,18-,22?,23-/m0/s1.
What are the key properties of (4aS,7S,8R,10aR)-8-butyl-1,1,4a,7,8a-pentamethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one?
(4aS,7S,8R,10aR)-8-butyl-1,1,4a,7,8a-pentamethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one has a molecular weight of 330.56 g/mol, XLogP of 6.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,8R,10aR)-8-butyl-1,1,4a,7,8a-pentamethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one is sourced from PubChem (CID 70672671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).