1-[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]octan-3-one

C27H48O — CID 148692172

IUPAC1-[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]octan-3-one
SMILESCCCCCC(=O)CC[C@@]1(C)CCC[C@@]2(C)C3CCC(C(C)C)CC3CCC12
InChIInChI=1S/C27H48O/c1-6-7-8-10-23(28)15-18-26(4)16-9-17-27(5)24-13-11-21(20(2)3)19-22(24)12-14-25(26)27/h20-22,24-25H,6-19H2,1-5H3/t21?,22?,24?,25?,26-,27+/m1/s1
InChIKeyNTRVZZOQDPFAFE-QQWJRRQHSA-N
MW388.68 g/mol
LogP8.21
Rot. Bonds8

About 1-[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]octan-3-one

1-[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]octan-3-one (PubChem CID 148692172) has the molecular formula C27H48O and a molecular weight of 388.68 g/mol. Its IUPAC name is 1-[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]octan-3-one.

Molecular Properties

Compound Name1-[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]octan-3-one
PubChem CID148692172
Molecular FormulaC27H48O
Molecular Weight388.68 g/mol
Exact Mass388.37
IUPAC Name1-[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]octan-3-one
SMILESCCCCCC(=O)CC[C@@]1(C)CCC[C@@]2(C)C3CCC(C(C)C)CC3CCC12
InChIInChI=1S/C27H48O/c1-6-7-8-10-23(28)15-18-26(4)16-9-17-27(5)24-13-11-21(20(2)3)19-22(24)12-14-25(26)27/h20-22,24-25H,6-19H2,1-5H3/t21?,22?,24?,25?,26-,27+/m1/s1
InChIKeyNTRVZZOQDPFAFE-QQWJRRQHSA-N
XLogP8.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.68
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]octan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl docosanoate
CID 22287846
[(1R,4aR,4bS,7R,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanol
CID 76966698
[(1R,4aR,4bR,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanamine
CID 92969815
1-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] 4-O-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methyl] butanedioate
CID 123855884
4-[[(1S,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxy]-4-oxobutanoic acid
CID 90168023
methyl (1S,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
CID 134442674
methyl (1R,4aR,4bS,7R,8aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
CID 21116461
1-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methoxycarbonylamino]-1,4,4-trimethylcyclohexyl]nonadecylcarbamic acid
CID 69118602
octadecyl N-[[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methoxycarbonylamino]-1,4,4-trimethylcyclohexyl]methyl]carbamate
CID 139891642
1-[3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl)methoxycarbonylamino]-1,4,4-trimethylcyclohexyl]pentylcarbamic acid
CID 69118399
(2'R,4bR)-2',4b-dimethyl-2-propan-2-ylspiro[1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-8,1'-cyclopropane]
CID 143481590
2-[[(1R,4aS,4bR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxycarbonyl]benzoic acid
CID 101142110

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]octan-3-one?
The IUPAC name of 1-[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]octan-3-one (CID 148692172) is 1-[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]octan-3-one.
What is the SMILES notation for 1-[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]octan-3-one?
The canonical SMILES for 1-[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]octan-3-one is CCCCCC(=O)CC[C@@]1(C)CCC[C@@]2(C)C3CCC(C(C)C)CC3CCC12.
What is the InChIKey of 1-[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]octan-3-one?
The InChIKey is NTRVZZOQDPFAFE-QQWJRRQHSA-N. The full InChI is InChI=1S/C27H48O/c1-6-7-8-10-23(28)15-18-26(4)16-9-17-27(5)24-13-11-21(20(2)3)19-22(24)12-14-25(26)27/h20-22,24-25H,6-19H2,1-5H3/t21?,22?,24?,25?,26-,27+/m1/s1.
What are the key properties of 1-[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]octan-3-one?
1-[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]octan-3-one has a molecular weight of 388.68 g/mol, XLogP of 8.21, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]octan-3-one is sourced from PubChem (CID 148692172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).