[(3R,5R,8R,9R,10R,13R,14S,17S)-5-chloro-17-[(E,2R)-6,6-diphenylhex-4-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

C39H51ClO2 — CID 125037057

IUPAC[(3R,5R,8R,9R,10R,13R,14S,17S)-5-chloro-17-[(E,2R)-6,6-diphenylhex-4-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](CC[C@H]4[C@H](C)C/C=C/C(c4ccccc4)c4ccccc4)[C@H]3CC[C@@]2(Cl)C1
InChIInChI=1S/C39H51ClO2/c1-27(12-11-17-32(29-13-7-5-8-14-29)30-15-9-6-10-16-30)34-18-19-35-33-21-25-39(40)26-31(42-28(2)41)20-24-38(39,4)36(33)22-23-37(34,35)3/h5-11,13-17,27,31-36H,12,18-26H2,1-4H3/b17-11+/t27-,31-,33-,34+,35+,36-,37-,38-,39-/m1/s1
InChIKeyFTPLWMDOJRBRRP-URTWVNOLSA-N
MW587.29 g/mol
LogP10.35
Rot. Bonds7

About [(3R,5R,8R,9R,10R,13R,14S,17S)-5-chloro-17-[(E,2R)-6,6-diphenylhex-4-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3R,5R,8R,9R,10R,13R,14S,17S)-5-chloro-17-[(E,2R)-6,6-diphenylhex-4-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 125037057) has the molecular formula C39H51ClO2 and a molecular weight of 587.29 g/mol. Its IUPAC name is [(3R,5R,8R,9R,10R,13R,14S,17S)-5-chloro-17-[(E,2R)-6,6-diphenylhex-4-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5R,8R,9R,10R,13R,14S,17S)-5-chloro-17-[(E,2R)-6,6-diphenylhex-4-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID125037057
Molecular FormulaC39H51ClO2
Molecular Weight587.29 g/mol
Exact Mass586.36
IUPAC Name[(3R,5R,8R,9R,10R,13R,14S,17S)-5-chloro-17-[(E,2R)-6,6-diphenylhex-4-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](CC[C@H]4[C@H](C)C/C=C/C(c4ccccc4)c4ccccc4)[C@H]3CC[C@@]2(Cl)C1
InChIInChI=1S/C39H51ClO2/c1-27(12-11-17-32(29-13-7-5-8-14-29)30-15-9-6-10-16-30)34-18-19-35-33-21-25-39(40)26-31(42-28(2)41)20-24-38(39,4)36(33)22-23-37(34,35)3/h5-11,13-17,27,31-36H,12,18-26H2,1-4H3/b17-11+/t27-,31-,33-,34+,35+,36-,37-,38-,39-/m1/s1
InChIKeyFTPLWMDOJRBRRP-URTWVNOLSA-N
XLogP10.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.29
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3R,5R,8R,9R,10R,13R,14S,17S)-5-chloro-17-[(E,2R)-6,6-diphenylhex-4-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(8S,9S,10R,13R,14S,17R)-5-chloro-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 20831064
[(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,8R,9R,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11890430
[(3S,5R,6R,10R,13R,17R)-5,6-dihydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 56962698
methyl (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate
CID 169089527
[(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,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,5R,6R,8S,9R,10R,13S,14R,17R)-5-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-nitro-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125030702
[(3S,5R,8R,9R,10R,13R,14R,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11944566
[(3S,5R,8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 9496825
[(1R,2R,5S,7R,9S,11R,12R,15S,16S)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] benzoate
CID 125036968

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8R,9R,10R,13R,14S,17S)-5-chloro-17-[(E,2R)-6,6-diphenylhex-4-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,5R,8R,9R,10R,13R,14S,17S)-5-chloro-17-[(E,2R)-6,6-diphenylhex-4-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 125037057) is [(3R,5R,8R,9R,10R,13R,14S,17S)-5-chloro-17-[(E,2R)-6,6-diphenylhex-4-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,5R,8R,9R,10R,13R,14S,17S)-5-chloro-17-[(E,2R)-6,6-diphenylhex-4-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,5R,8R,9R,10R,13R,14S,17S)-5-chloro-17-[(E,2R)-6,6-diphenylhex-4-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](CC[C@H]4[C@H](C)C/C=C/C(c4ccccc4)c4ccccc4)[C@H]3CC[C@@]2(Cl)C1.
What is the InChIKey of [(3R,5R,8R,9R,10R,13R,14S,17S)-5-chloro-17-[(E,2R)-6,6-diphenylhex-4-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is FTPLWMDOJRBRRP-URTWVNOLSA-N. The full InChI is InChI=1S/C39H51ClO2/c1-27(12-11-17-32(29-13-7-5-8-14-29)30-15-9-6-10-16-30)34-18-19-35-33-21-25-39(40)26-31(42-28(2)41)20-24-38(39,4)36(33)22-23-37(34,35)3/h5-11,13-17,27,31-36H,12,18-26H2,1-4H3/b17-11+/t27-,31-,33-,34+,35+,36-,37-,38-,39-/m1/s1.
What are the key properties of [(3R,5R,8R,9R,10R,13R,14S,17S)-5-chloro-17-[(E,2R)-6,6-diphenylhex-4-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3R,5R,8R,9R,10R,13R,14S,17S)-5-chloro-17-[(E,2R)-6,6-diphenylhex-4-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 587.29 g/mol, XLogP of 10.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,8R,9R,10R,13R,14S,17S)-5-chloro-17-[(E,2R)-6,6-diphenylhex-4-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 125037057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).