[(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

C42H56O4 — CID 131966526

IUPAC[(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
SMILESCC[C@H]1C(OC(C)=O)C2C3CCC([C@H](C)CC=C(c4ccccc4)c4ccccc4)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](OC(C)=O)C[C@@H]12
InChIInChI=1S/C42H56O4/c1-7-33-38-26-32(45-28(3)43)22-24-42(38,6)37-23-25-41(5)35(20-21-36(41)39(37)40(33)46-29(4)44)27(2)18-19-34(30-14-10-8-11-15-30)31-16-12-9-13-17-31/h8-17,19,27,32-33,35-40H,7,18,20-26H2,1-6H3/t27-,32-,33-,35?,36?,37?,38+,39?,40?,41-,42-/m1/s1
InChIKeyAWSJRBPBJCVCMS-CYUUWKEUSA-N
MW624.91 g/mol
LogP9.91
Rot. Bonds8

About [(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

[(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 (PubChem CID 131966526) has the molecular formula C42H56O4 and a molecular weight of 624.91 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID131966526
Molecular FormulaC42H56O4
Molecular Weight624.91 g/mol
Exact Mass624.42
IUPAC Name[(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
SMILESCC[C@H]1C(OC(C)=O)C2C3CCC([C@H](C)CC=C(c4ccccc4)c4ccccc4)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](OC(C)=O)C[C@@H]12
InChIInChI=1S/C42H56O4/c1-7-33-38-26-32(45-28(3)43)22-24-42(38,6)37-23-25-41(5)35(20-21-36(41)39(37)40(33)46-29(4)44)27(2)18-19-34(30-14-10-8-11-15-30)31-16-12-9-13-17-31/h8-17,19,27,32-33,35-40H,7,18,20-26H2,1-6H3/t27-,32-,33-,35?,36?,37?,38+,39?,40?,41-,42-/m1/s1
InChIKeyAWSJRBPBJCVCMS-CYUUWKEUSA-N
XLogP9.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.91
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[(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
[(3R,6R,7R,8S,9S,14S)-7-acetyloxy-17-[(2R)-7-cyanoheptan-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 145089785
[(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,6R,7R,8S,9S,14S)-7-acetyloxy-17-[(E,2R)-7-cyanohept-6-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 121369053
(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
[(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,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
(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)-3-[(5S,6R,7R,10S,13R,17R)-7-acetyloxy-6-ethyl-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 144617066

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H]1C(OC(C)=O)C2C3CCC([C@H](C)CC=C(c4ccccc4)c4ccccc4)[C@@]3(C)CCC2[C@@]2(C)CC[C@@H](OC(C)=O)C[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is AWSJRBPBJCVCMS-CYUUWKEUSA-N. The full InChI is InChI=1S/C42H56O4/c1-7-33-38-26-32(45-28(3)43)22-24-42(38,6)37-23-25-41(5)35(20-21-36(41)39(37)40(33)46-29(4)44)27(2)18-19-34(30-14-10-8-11-15-30)31-16-12-9-13-17-31/h8-17,19,27,32-33,35-40H,7,18,20-26H2,1-6H3/t27-,32-,33-,35?,36?,37?,38+,39?,40?,41-,42-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 624.91 g/mol, XLogP of 9.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 131966526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).