1-(6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)propan-1-one

C24H34O2 — CID 171579204

IUPAC1-(6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)propan-1-one
SMILESCCC(=O)C1(C)CCCC2(C)c3cc(C(C)=O)c(C(C)C)cc3CCC12
InChIInChI=1S/C24H34O2/c1-7-22(26)24(6)12-8-11-23(5)20-14-19(16(4)25)18(15(2)3)13-17(20)9-10-21(23)24/h13-15,21H,7-12H2,1-6H3
InChIKeyXMIQESHXSLDEBM-UHFFFAOYSA-N
MW354.53 g/mol
LogP6.00
Rot. Bonds4

About 1-(6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)propan-1-one

1-(6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)propan-1-one (PubChem CID 171579204) has the molecular formula C24H34O2 and a molecular weight of 354.53 g/mol. Its IUPAC name is 1-(6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)propan-1-one
PubChem CID171579204
Molecular FormulaC24H34O2
Molecular Weight354.53 g/mol
Exact Mass354.26
IUPAC Name1-(6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)propan-1-one
SMILESCCC(=O)C1(C)CCCC2(C)c3cc(C(C)=O)c(C(C)C)cc3CCC12
InChIInChI=1S/C24H34O2/c1-7-22(26)24(6)12-8-11-23(5)20-14-19(16(4)25)18(15(2)3)13-17(20)9-10-21(23)24/h13-15,21H,7-12H2,1-6H3
InChIKeyXMIQESHXSLDEBM-UHFFFAOYSA-N
XLogP6.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonitrile
CID 500009
(4aS)-6-[(E)-N-hydroxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 175303787
(1R,4aS)-6-[(E)-N-hydroxy-C-phenylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 141365677
4-[8-(acetyloxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]-4-oxobutanoic acid
CID 71234584
4b,8-dimethyl-2-propan-2-yl-8-(trifluoromethyl)-5,6,7,8a,9,10-hexahydrophenanthrene-3-carboxylic acid
CID 162545241
(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-6-sulfo-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 3070413
(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6-[(E)-C-propan-2-yl-N-prop-2-enoxycarbonimidoyl]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 141365649
methyl (1R,4aS)-6-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 163520336
(1R,4aS,10aR)-1,4a-dimethyl-6-(N-phenylmethoxy-C-propylcarbonimidoyl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 134156413
sodium;(4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate;pentahydrate
CID 24892838
1-[6-[(8-acetyl-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)methyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]ethanone;N,N'-dimethyldecane-1,10-diamine;methane
CID 158102815
(1R,4aS,10aR)-6-[C-(2,4-dichlorophenyl)-N-prop-2-enoxycarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 134140131

Frequently Asked Questions

What is the IUPAC name of 1-(6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)propan-1-one?
The IUPAC name of 1-(6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)propan-1-one (CID 171579204) is 1-(6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)propan-1-one.
What is the SMILES notation for 1-(6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)propan-1-one?
The canonical SMILES for 1-(6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)propan-1-one is CCC(=O)C1(C)CCCC2(C)c3cc(C(C)=O)c(C(C)C)cc3CCC12.
What is the InChIKey of 1-(6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)propan-1-one?
The InChIKey is XMIQESHXSLDEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O2/c1-7-22(26)24(6)12-8-11-23(5)20-14-19(16(4)25)18(15(2)3)13-17(20)9-10-21(23)24/h13-15,21H,7-12H2,1-6H3.
What are the key properties of 1-(6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)propan-1-one?
1-(6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)propan-1-one has a molecular weight of 354.53 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-acetyl-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)propan-1-one is sourced from PubChem (CID 171579204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).