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

C26H40O3 — CID 131999456

IUPACmethyl 4-[(6E,10R,13R,17S)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
SMILESC/C=C1/C(=O)C2C(CC[C@@]3(C)C2CC[C@@H]3CCCC(=O)OC)[C@@]2(C)CCCCC12
InChIInChI=1S/C26H40O3/c1-5-18-19-10-6-7-15-26(19,3)21-14-16-25(2)17(9-8-11-22(27)29-4)12-13-20(25)23(21)24(18)28/h5,17,19-21,23H,6-16H2,1-4H3/b18-5+/t17-,19?,20?,21?,23?,25+,26-/m0/s1
InChIKeyYDUAJYGJFQQZQA-CJEBVGILSA-N
MW400.60 g/mol
LogP6.11
Rot. Bonds4

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

methyl 4-[(6E,10R,13R,17S)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate (PubChem CID 131999456) has the molecular formula C26H40O3 and a molecular weight of 400.60 g/mol. Its IUPAC name is methyl 4-[(6E,10R,13R,17S)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(6E,10R,13R,17S)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
PubChem CID131999456
Molecular FormulaC26H40O3
Molecular Weight400.60 g/mol
Exact Mass400.30
IUPAC Namemethyl 4-[(6E,10R,13R,17S)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
SMILESC/C=C1/C(=O)C2C(CC[C@@]3(C)C2CC[C@@H]3CCCC(=O)OC)[C@@]2(C)CCCCC12
InChIInChI=1S/C26H40O3/c1-5-18-19-10-6-7-15-26(19,3)21-14-16-25(2)17(9-8-11-22(27)29-4)12-13-20(25)23(21)24(18)28/h5,17,19-21,23H,6-16H2,1-4H3/b18-5+/t17-,19?,20?,21?,23?,25+,26-/m0/s1
InChIKeyYDUAJYGJFQQZQA-CJEBVGILSA-N
XLogP6.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-[(6E,10R,13R,17S)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate 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 4-[(6E)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 129310458
ethane;methyl 4-[(6E)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 145410535
methane;methyl N-[3-[(6E,17R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]carbamate
CID 142366159
(6E)-6-ethylidene-10,13-dimethyl-17-propyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one
CID 145410529
ethane;(6Z)-6-ethylidene-10,13-dimethyl-17-pent-4-enyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-one
CID 153339779
methyl (4R)-4-[(5R,6Z,10R,13R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 170113341
methyl N-[(3R)-3-[(5R,6E,8S,9S,10R,13R)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]carbamate
CID 134557782
ethane;methyl 4-(6,6-difluoro-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)butanoate
CID 144728583
methyl 4-(7-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)butanoate
CID 129255905
methyl (4R)-4-[(3R,5R,8S,9S,10R,13R,14S,17R)-3-acetyloxy-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 140795986
methyl 4-(2-fluoro-10,13-dimethyl-3,7-dioxo-5,6,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)butanoate
CID 154957796
4-[(6R,9S)-6-ethyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 145049546

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6E,10R,13R,17S)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?
The IUPAC name of methyl 4-[(6E,10R,13R,17S)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate (CID 131999456) is methyl 4-[(6E,10R,13R,17S)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate.
What is the SMILES notation for methyl 4-[(6E,10R,13R,17S)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?
The canonical SMILES for methyl 4-[(6E,10R,13R,17S)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate is C/C=C1/C(=O)C2C(CC[C@@]3(C)C2CC[C@@H]3CCCC(=O)OC)[C@@]2(C)CCCCC12.
What is the InChIKey of methyl 4-[(6E,10R,13R,17S)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?
The InChIKey is YDUAJYGJFQQZQA-CJEBVGILSA-N. The full InChI is InChI=1S/C26H40O3/c1-5-18-19-10-6-7-15-26(19,3)21-14-16-25(2)17(9-8-11-22(27)29-4)12-13-20(25)23(21)24(18)28/h5,17,19-21,23H,6-16H2,1-4H3/b18-5+/t17-,19?,20?,21?,23?,25+,26-/m0/s1.
What are the key properties of methyl 4-[(6E,10R,13R,17S)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?
methyl 4-[(6E,10R,13R,17S)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate has a molecular weight of 400.60 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6E,10R,13R,17S)-6-ethylidene-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate is sourced from PubChem (CID 131999456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).