methyl (E,4R)-4-[(3R,5R,10S,13S)-3,10,13-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate

C26H38O2 — CID 118082176

IUPACmethyl (E,4R)-4-[(3R,5R,10S,13S)-3,10,13-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate
SMILESCOC(=O)/C=C/[C@@H](C)C1=CCC2C3CC[C@@H]4C[C@H](C)CC[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C26H38O2/c1-17-12-14-25(3)19(16-17)7-8-20-22-10-9-21(18(2)6-11-24(27)28-5)26(22,4)15-13-23(20)25/h6,9,11,13,17-20,22H,7-8,10,12,14-16H2,1-5H3/b11-6+/t17-,18-,19-,20?,22?,25+,26-/m1/s1
InChIKeyOKJHBCGQQGFZQY-ZYVZEKLUSA-N
MW382.59 g/mol
LogP6.49
Rot. Bonds3

About methyl (E,4R)-4-[(3R,5R,10S,13S)-3,10,13-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate

methyl (E,4R)-4-[(3R,5R,10S,13S)-3,10,13-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate (PubChem CID 118082176) has the molecular formula C26H38O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is methyl (E,4R)-4-[(3R,5R,10S,13S)-3,10,13-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R)-4-[(3R,5R,10S,13S)-3,10,13-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate
PubChem CID118082176
Molecular FormulaC26H38O2
Molecular Weight382.59 g/mol
Exact Mass382.29
IUPAC Namemethyl (E,4R)-4-[(3R,5R,10S,13S)-3,10,13-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate
SMILESCOC(=O)/C=C/[C@@H](C)C1=CCC2C3CC[C@@H]4C[C@H](C)CC[C@]4(C)C3=CC[C@]12C
InChIInChI=1S/C26H38O2/c1-17-12-14-25(3)19(16-17)7-8-20-22-10-9-21(18(2)6-11-24(27)28-5)26(22,4)15-13-23(20)25/h6,9,11,13,17-20,22H,7-8,10,12,14-16H2,1-5H3/b11-6+/t17-,18-,19-,20?,22?,25+,26-/m1/s1
InChIKeyOKJHBCGQQGFZQY-ZYVZEKLUSA-N
XLogP6.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E,4R)-4-[(3R,5R,10S,13S)-3,10,13-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E,4R)-4-[(3S,10S,13S)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate
CID 129082802
acetic acid;methane;methyl (4R)-4-[(5R,10S,13R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3S,5R,10S,13R)-3,10,13-trimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3S,5R,10S,13R)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl (E,4R)-4-[(3S,5R,10S,13S)-3,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate;methyl (4R)-4-[(3S,5R,10S,13R)-3,10,13-trimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3S,5R,10S,13R)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;molecular hydrogen;trioxochromium
CID 157450968
(3R,5R,8S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(3R,5R,8S,10S,13S,14S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 159593866
methyl (4R)-4-[(4R,7aS)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]pent-2-enoate
CID 91358326
(E,4R)-4-[(3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoic acid
CID 5284087
methyl (4R)-4-[(3R,5R,8S,10S,13R,14S)-3,10,13-trimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 58321003
ethyl (E,4R)-4-[(3S,8R,9S,10R,12R,13S,14S)-12-acetyloxy-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate
CID 159299652
methyl (4R)-4-[(3R,5R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 118085170
methyl (4S)-4-[(3R,5R,8R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124898971
methyl (4R)-4-[(3S,5R,8S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 66657128
[(3R,5S,8R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125028275
methyl 4-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-17-yl]but-2-enoate
CID 123428611

Frequently Asked Questions

What is the IUPAC name of methyl (E,4R)-4-[(3R,5R,10S,13S)-3,10,13-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate?
The IUPAC name of methyl (E,4R)-4-[(3R,5R,10S,13S)-3,10,13-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate (CID 118082176) is methyl (E,4R)-4-[(3R,5R,10S,13S)-3,10,13-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate.
What is the SMILES notation for methyl (E,4R)-4-[(3R,5R,10S,13S)-3,10,13-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate?
The canonical SMILES for methyl (E,4R)-4-[(3R,5R,10S,13S)-3,10,13-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate is COC(=O)/C=C/[C@@H](C)C1=CCC2C3CC[C@@H]4C[C@H](C)CC[C@]4(C)C3=CC[C@]12C.
What is the InChIKey of methyl (E,4R)-4-[(3R,5R,10S,13S)-3,10,13-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate?
The InChIKey is OKJHBCGQQGFZQY-ZYVZEKLUSA-N. The full InChI is InChI=1S/C26H38O2/c1-17-12-14-25(3)19(16-17)7-8-20-22-10-9-21(18(2)6-11-24(27)28-5)26(22,4)15-13-23(20)25/h6,9,11,13,17-20,22H,7-8,10,12,14-16H2,1-5H3/b11-6+/t17-,18-,19-,20?,22?,25+,26-/m1/s1.
What are the key properties of methyl (E,4R)-4-[(3R,5R,10S,13S)-3,10,13-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate?
methyl (E,4R)-4-[(3R,5R,10S,13S)-3,10,13-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate has a molecular weight of 382.59 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R)-4-[(3R,5R,10S,13S)-3,10,13-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate is sourced from PubChem (CID 118082176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).