methyl 4-[(5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4,4-difluoro-7-hydroxy-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C27H42F2O4 — CID 166758577

IUPACmethyl 4-[(5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4,4-difluoro-7-hydroxy-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(C)CCC(=O)OC)CC[C@@H]23)[C@@]2(C)CCC(=O)C(F)(F)[C@@H]12
InChIInChI=1S/C27H42F2O4/c1-6-16-23(32)22-18-9-8-17(15(2)7-10-21(31)33-5)25(18,3)13-11-19(22)26(4)14-12-20(30)27(28,29)24(16)26/h15-19,22-24,32H,6-14H2,1-5H3/t15?,16-,17+,18-,19-,22-,23+,24-,25+,26+/m0/s1
InChIKeyVNBYBIGPJHPFRF-ZYIGKWEPSA-N
MW468.63 g/mol
LogP5.66
Rot. Bonds5

About methyl 4-[(5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4,4-difluoro-7-hydroxy-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl 4-[(5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4,4-difluoro-7-hydroxy-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 166758577) has the molecular formula C27H42F2O4 and a molecular weight of 468.63 g/mol. Its IUPAC name is methyl 4-[(5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4,4-difluoro-7-hydroxy-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl 4-[(5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4,4-difluoro-7-hydroxy-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID166758577
Molecular FormulaC27H42F2O4
Molecular Weight468.63 g/mol
Exact Mass468.31
IUPAC Namemethyl 4-[(5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4,4-difluoro-7-hydroxy-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(C)CCC(=O)OC)CC[C@@H]23)[C@@]2(C)CCC(=O)C(F)(F)[C@@H]12
InChIInChI=1S/C27H42F2O4/c1-6-16-23(32)22-18-9-8-17(15(2)7-10-21(31)33-5)25(18,3)13-11-19(22)26(4)14-12-20(30)27(28,29)24(16)26/h15-19,22-24,32H,6-14H2,1-5H3/t15?,16-,17+,18-,19-,22-,23+,24-,25+,26+/m0/s1
InChIKeyVNBYBIGPJHPFRF-ZYIGKWEPSA-N
XLogP5.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4,4-difluoro-7-hydroxy-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

methyl (4R)-4-[(3R,6R,7R,8S,9S,14S)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 142450697
methyl (4R)-4-[(3R,6R,7R,10S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 121374023
methyl (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11102134
methyl (4R)-4-[(2S,3S,5S,6R,7R,10S,13R,17R)-6-ethyl-2-fluoro-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 146334682
methyl (4R)-4-[(3R,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 14445280
methyl (4R)-4-[(5S,6R,7R,8S,9S,10S,13R,14S,17R)-7-acetyloxy-6-ethyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 145177700
methyl (4R)-4-[(4R,5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4-fluoro-10,13-dimethyl-3-oxo-7-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 156703452
CID 160914626
CID 160914626
methyl (4R)-4-[(7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 170987639
methyl (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11729485
methyl (4R)-4-[(4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-10,13-dimethyl-3-oxo-7-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,4R,5S,6R,7R,10R,13R)-6-ethyl-4-fluoro-3-hydroxy-10,13-dimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 161052293
ethyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 158117572

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4,4-difluoro-7-hydroxy-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl 4-[(5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4,4-difluoro-7-hydroxy-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 166758577) is methyl 4-[(5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4,4-difluoro-7-hydroxy-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl 4-[(5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4,4-difluoro-7-hydroxy-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl 4-[(5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4,4-difluoro-7-hydroxy-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H](C(C)CCC(=O)OC)CC[C@@H]23)[C@@]2(C)CCC(=O)C(F)(F)[C@@H]12.
What is the InChIKey of methyl 4-[(5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4,4-difluoro-7-hydroxy-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is VNBYBIGPJHPFRF-ZYIGKWEPSA-N. The full InChI is InChI=1S/C27H42F2O4/c1-6-16-23(32)22-18-9-8-17(15(2)7-10-21(31)33-5)25(18,3)13-11-19(22)26(4)14-12-20(30)27(28,29)24(16)26/h15-19,22-24,32H,6-14H2,1-5H3/t15?,16-,17+,18-,19-,22-,23+,24-,25+,26+/m0/s1.
What are the key properties of methyl 4-[(5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4,4-difluoro-7-hydroxy-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
methyl 4-[(5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4,4-difluoro-7-hydroxy-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 468.63 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5S,6R,7R,8S,9S,10R,13R,14S,17R)-6-ethyl-4,4-difluoro-7-hydroxy-10,13-dimethyl-3-oxo-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 166758577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).