[(2R,4aR,7S,8R)-5-[2-[(1S,2R)-2-[(2R)-5,5-diphenylpent-4-en-2-yl]-1,5-dimethylcyclopentyl]ethyl]-8-ethyl-7-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate

C41H58O3 — CID 129125279

IUPAC[(2R,4aR,7S,8R)-5-[2-[(1S,2R)-2-[(2R)-5,5-diphenylpent-4-en-2-yl]-1,5-dimethylcyclopentyl]ethyl]-8-ethyl-7-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate
SMILESCC[C@@H]1C2C[C@H](OC(C)=O)CC[C@]2(C)C(CC[C@@]2(C)C(C)CC[C@@H]2[C@H](C)CC=C(c2ccccc2)c2ccccc2)C[C@@H]1O
InChIInChI=1S/C41H58O3/c1-7-35-38-27-34(44-30(4)42)23-25-41(38,6)33(26-39(35)43)22-24-40(5)29(3)19-21-37(40)28(2)18-20-36(31-14-10-8-11-15-31)32-16-12-9-13-17-32/h8-17,20,28-29,33-35,37-39,43H,7,18-19,21-27H2,1-6H3/t28-,29?,33?,34-,35-,37-,38?,39+,40+,41-/m1/s1
InChIKeyOPZZWWQUFHTSGW-ZXRAVYIVSA-N
MW598.91 g/mol
LogP10.12
Rot. Bonds10

About [(2R,4aR,7S,8R)-5-[2-[(1S,2R)-2-[(2R)-5,5-diphenylpent-4-en-2-yl]-1,5-dimethylcyclopentyl]ethyl]-8-ethyl-7-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate

[(2R,4aR,7S,8R)-5-[2-[(1S,2R)-2-[(2R)-5,5-diphenylpent-4-en-2-yl]-1,5-dimethylcyclopentyl]ethyl]-8-ethyl-7-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate (PubChem CID 129125279) has the molecular formula C41H58O3 and a molecular weight of 598.91 g/mol. Its IUPAC name is [(2R,4aR,7S,8R)-5-[2-[(1S,2R)-2-[(2R)-5,5-diphenylpent-4-en-2-yl]-1,5-dimethylcyclopentyl]ethyl]-8-ethyl-7-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4aR,7S,8R)-5-[2-[(1S,2R)-2-[(2R)-5,5-diphenylpent-4-en-2-yl]-1,5-dimethylcyclopentyl]ethyl]-8-ethyl-7-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate
PubChem CID129125279
Molecular FormulaC41H58O3
Molecular Weight598.91 g/mol
Exact Mass598.44
IUPAC Name[(2R,4aR,7S,8R)-5-[2-[(1S,2R)-2-[(2R)-5,5-diphenylpent-4-en-2-yl]-1,5-dimethylcyclopentyl]ethyl]-8-ethyl-7-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate
SMILESCC[C@@H]1C2C[C@H](OC(C)=O)CC[C@]2(C)C(CC[C@@]2(C)C(C)CC[C@@H]2[C@H](C)CC=C(c2ccccc2)c2ccccc2)C[C@@H]1O
InChIInChI=1S/C41H58O3/c1-7-35-38-27-34(44-30(4)42)23-25-41(38,6)33(26-39(35)43)22-24-40(5)29(3)19-21-37(40)28(2)18-20-36(31-14-10-8-11-15-31)32-16-12-9-13-17-32/h8-17,20,28-29,33-35,37-39,43H,7,18-19,21-27H2,1-6H3/t28-,29?,33?,34-,35-,37-,38?,39+,40+,41-/m1/s1
InChIKeyOPZZWWQUFHTSGW-ZXRAVYIVSA-N
XLogP10.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.91
LogP ≤ 510.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2R,4aR,7S,8R)-5-[2-[(1S,2R)-2-[(2R)-5,5-diphenylpent-4-en-2-yl]-1,5-dimethylcyclopentyl]ethyl]-8-ethyl-7-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate with MolForge

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Related Compounds

[(3R,5S,6R,7R,10S,13R)-7-acetyloxy-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 131966526
[(3R,5R,8R,9R,10S,13R,14S,17S)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124899816
[(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-7,12-diacetyloxy-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124914315
[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99565874
[(3S,5R,8R,9S,10S,12S,13R,14S,17R)-12-acetyloxy-17-[(2S)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99565460
(3R,5S,6R,7R,10S,12S,13R,17R)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
CID 129013246
(3R)-3-[(3R,6R,7R,10S,13R,17R)-3-acetyloxy-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 139317899
[(3R,6R,7R,8S,9R,10S,13R,14R,17R)-6-ethyl-7-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 163417898
(3R,5S,10S,13R,17R)-17-[(2R)-5,5-diphenylpent-4-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 126739287
[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diacetyloxy-10,13-dimethyl-17-[(2R)-5-oxo-5-phenylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 102100306
[(3R,6R,7R,8S,9S,14S)-7-acetyloxy-6-ethyl-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 148534177
[(3R,6R,7R,9S,14S,17R)-7-acetyloxy-17-[(2R)-1-cyanopropan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 121369706

Frequently Asked Questions

What is the IUPAC name of [(2R,4aR,7S,8R)-5-[2-[(1S,2R)-2-[(2R)-5,5-diphenylpent-4-en-2-yl]-1,5-dimethylcyclopentyl]ethyl]-8-ethyl-7-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate?
The IUPAC name of [(2R,4aR,7S,8R)-5-[2-[(1S,2R)-2-[(2R)-5,5-diphenylpent-4-en-2-yl]-1,5-dimethylcyclopentyl]ethyl]-8-ethyl-7-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate (CID 129125279) is [(2R,4aR,7S,8R)-5-[2-[(1S,2R)-2-[(2R)-5,5-diphenylpent-4-en-2-yl]-1,5-dimethylcyclopentyl]ethyl]-8-ethyl-7-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(2R,4aR,7S,8R)-5-[2-[(1S,2R)-2-[(2R)-5,5-diphenylpent-4-en-2-yl]-1,5-dimethylcyclopentyl]ethyl]-8-ethyl-7-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate?
The canonical SMILES for [(2R,4aR,7S,8R)-5-[2-[(1S,2R)-2-[(2R)-5,5-diphenylpent-4-en-2-yl]-1,5-dimethylcyclopentyl]ethyl]-8-ethyl-7-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate is CC[C@@H]1C2C[C@H](OC(C)=O)CC[C@]2(C)C(CC[C@@]2(C)C(C)CC[C@@H]2[C@H](C)CC=C(c2ccccc2)c2ccccc2)C[C@@H]1O.
What is the InChIKey of [(2R,4aR,7S,8R)-5-[2-[(1S,2R)-2-[(2R)-5,5-diphenylpent-4-en-2-yl]-1,5-dimethylcyclopentyl]ethyl]-8-ethyl-7-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate?
The InChIKey is OPZZWWQUFHTSGW-ZXRAVYIVSA-N. The full InChI is InChI=1S/C41H58O3/c1-7-35-38-27-34(44-30(4)42)23-25-41(38,6)33(26-39(35)43)22-24-40(5)29(3)19-21-37(40)28(2)18-20-36(31-14-10-8-11-15-31)32-16-12-9-13-17-32/h8-17,20,28-29,33-35,37-39,43H,7,18-19,21-27H2,1-6H3/t28-,29?,33?,34-,35-,37-,38?,39+,40+,41-/m1/s1.
What are the key properties of [(2R,4aR,7S,8R)-5-[2-[(1S,2R)-2-[(2R)-5,5-diphenylpent-4-en-2-yl]-1,5-dimethylcyclopentyl]ethyl]-8-ethyl-7-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate?
[(2R,4aR,7S,8R)-5-[2-[(1S,2R)-2-[(2R)-5,5-diphenylpent-4-en-2-yl]-1,5-dimethylcyclopentyl]ethyl]-8-ethyl-7-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate has a molecular weight of 598.91 g/mol, XLogP of 10.12, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aR,7S,8R)-5-[2-[(1S,2R)-2-[(2R)-5,5-diphenylpent-4-en-2-yl]-1,5-dimethylcyclopentyl]ethyl]-8-ethyl-7-hydroxy-4a-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate is sourced from PubChem (CID 129125279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).