[(1R,2S)-2-naphthalen-2-ylcyclohexyl] (3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

C38H48O4 — CID 101068275

IUPAC[(1R,2S)-2-naphthalen-2-ylcyclohexyl] (3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)O[C@@H]5CCCC[C@H]5c5ccc6ccccc6c5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C38H48O4/c1-24(39)41-29-18-20-37(2)28(23-29)14-15-31-32-16-17-34(38(32,3)21-19-33(31)37)36(40)42-35-11-7-6-10-30(35)27-13-12-25-8-4-5-9-26(25)22-27/h4-5,8-9,12-14,22,29-35H,6-7,10-11,15-21,23H2,1-3H3/t29-,30-,31-,32-,33-,34+,35+,37-,38-/m0/s1
InChIKeyGUEJBSNDLVMVIM-IRQQKRBWSA-N
MW568.80 g/mol
LogP8.92
Rot. Bonds4

About [(1R,2S)-2-naphthalen-2-ylcyclohexyl] (3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

[(1R,2S)-2-naphthalen-2-ylcyclohexyl] (3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 101068275) has the molecular formula C38H48O4 and a molecular weight of 568.80 g/mol. Its IUPAC name is [(1R,2S)-2-naphthalen-2-ylcyclohexyl] (3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

Compound Name[(1R,2S)-2-naphthalen-2-ylcyclohexyl] (3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
PubChem CID101068275
Molecular FormulaC38H48O4
Molecular Weight568.80 g/mol
Exact Mass568.36
IUPAC Name[(1R,2S)-2-naphthalen-2-ylcyclohexyl] (3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)O[C@@H]5CCCC[C@H]5c5ccc6ccccc6c5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C38H48O4/c1-24(39)41-29-18-20-37(2)28(23-29)14-15-31-32-16-17-34(38(32,3)21-19-33(31)37)36(40)42-35-11-7-6-10-30(35)27-13-12-25-8-4-5-9-26(25)22-27/h4-5,8-9,12-14,22,29-35H,6-7,10-11,15-21,23H2,1-3H3/t29-,30-,31-,32-,33-,34+,35+,37-,38-/m0/s1
InChIKeyGUEJBSNDLVMVIM-IRQQKRBWSA-N
XLogP8.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2S)-2-naphthalen-2-ylcyclohexyl] (3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate with MolForge

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Related Compounds

cyclohexyl (3R,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 99574956
(3R,8R,9R,10R,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 124757666
[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-(3-phenylprop-2-enoyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 71401421
[(2S)-1-phenylpropan-2-yl] (3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 102018384
[(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11326274
[(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572891
[(3S,8R,9R,10R,13R,14R,17R)-17-(3H-diazirine-3-carbonyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124915015
[17-[(E)-1-methoxyprop-1-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6090533
[(10R,13S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 59964309
[(3S,8S,9S,10R,13S,14S,17S)-17-[(E)-3-(2-bromophenyl)prop-2-enoyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 71615257
[(3R,8R,9S,10R,13S,14R,17R)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124919859
[2-[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl]azaniumylideneazanide
CID 163151882

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-naphthalen-2-ylcyclohexyl] (3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The IUPAC name of [(1R,2S)-2-naphthalen-2-ylcyclohexyl] (3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (CID 101068275) is [(1R,2S)-2-naphthalen-2-ylcyclohexyl] (3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.
What is the SMILES notation for [(1R,2S)-2-naphthalen-2-ylcyclohexyl] (3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The canonical SMILES for [(1R,2S)-2-naphthalen-2-ylcyclohexyl] (3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)O[C@@H]5CCCC[C@H]5c5ccc6ccccc6c5)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(1R,2S)-2-naphthalen-2-ylcyclohexyl] (3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
The InChIKey is GUEJBSNDLVMVIM-IRQQKRBWSA-N. The full InChI is InChI=1S/C38H48O4/c1-24(39)41-29-18-20-37(2)28(23-29)14-15-31-32-16-17-34(38(32,3)21-19-33(31)37)36(40)42-35-11-7-6-10-30(35)27-13-12-25-8-4-5-9-26(25)22-27/h4-5,8-9,12-14,22,29-35H,6-7,10-11,15-21,23H2,1-3H3/t29-,30-,31-,32-,33-,34+,35+,37-,38-/m0/s1.
What are the key properties of [(1R,2S)-2-naphthalen-2-ylcyclohexyl] (3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?
[(1R,2S)-2-naphthalen-2-ylcyclohexyl] (3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 568.80 g/mol, XLogP of 8.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-naphthalen-2-ylcyclohexyl] (3S,8S,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 101068275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).