methyl (4R)-4-[(3R,10S,13R)-3-methoxy-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

C26H44O3 — CID 170743189

IUPACmethyl (4R)-4-[(3R,10S,13R)-3-methoxy-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
SMILESCOC(=O)CC[C@@H](C)C1CCC2C3CCC4C[C@H](OC)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C26H44O3/c1-17(6-11-24(27)29-5)21-9-10-22-20-8-7-18-16-19(28-4)12-14-25(18,2)23(20)13-15-26(21,22)3/h17-23H,6-16H2,1-5H3/t17-,18?,19-,20?,21?,22?,23?,25+,26-/m1/s1
InChIKeyNTHLHVUJNMDBCP-LVMSMGIASA-N
MW404.64 g/mol
LogP6.25
Rot. Bonds5

About methyl (4R)-4-[(3R,10S,13R)-3-methoxy-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

methyl (4R)-4-[(3R,10S,13R)-3-methoxy-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 (PubChem CID 170743189) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,10S,13R)-3-methoxy-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.

Molecular Properties

Compound Namemethyl (4R)-4-[(3R,10S,13R)-3-methoxy-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
PubChem CID170743189
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Namemethyl (4R)-4-[(3R,10S,13R)-3-methoxy-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
SMILESCOC(=O)CC[C@@H](C)C1CCC2C3CCC4C[C@H](OC)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C26H44O3/c1-17(6-11-24(27)29-5)21-9-10-22-20-8-7-18-16-19(28-4)12-14-25(18,2)23(20)13-15-26(21,22)3/h17-23H,6-16H2,1-5H3/t17-,18?,19-,20?,21?,22?,23?,25+,26-/m1/s1
InChIKeyNTHLHVUJNMDBCP-LVMSMGIASA-N
XLogP6.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (4R)-4-[(3R,10S,13R)-3-methoxy-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 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 (4S)-4-[(3R,5R,8R,9R,10S,13S,14R,17S)-3-acetyloxy-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 125030331
methyl 4-[(3S,5R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 6430348
formamido (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-methoxy-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 155211751
methyl (4R)-4-[(3S,8R,9S,10S,13R,14S,17R)-3-(2-hydroxypropoxy)-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 141021738
methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-3-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]pentanoate
CID 126640718
methyl (4R)-4-[(8R,9S,10S,13R,14S)-3-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]pentanoate
CID 58463084
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dimethoxy-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 130361989
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-(4-methoxy-4-oxobutoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155454246
4-[(3R,10S,13R,17R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-octadecylpentanamide
CID 140945390
(8R,9S,10S,13R,14S,17R)-3-methoxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 54333184
methyl (4R)-4-[(2S,5R,7R,11R,12S,15R,16R)-5-hydroxy-2,16-dimethyl-15-tetracyclo[9.7.0.02,7.012,16]octadecanyl]pentanoate
CID 140901429
ethane;methyl (4R)-4-(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 145213930

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,10S,13R)-3-methoxy-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?
The IUPAC name of methyl (4R)-4-[(3R,10S,13R)-3-methoxy-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 170743189) is methyl (4R)-4-[(3R,10S,13R)-3-methoxy-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.
What is the SMILES notation for methyl (4R)-4-[(3R,10S,13R)-3-methoxy-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?
The canonical SMILES for methyl (4R)-4-[(3R,10S,13R)-3-methoxy-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 is COC(=O)CC[C@@H](C)C1CCC2C3CCC4C[C@H](OC)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of methyl (4R)-4-[(3R,10S,13R)-3-methoxy-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?
The InChIKey is NTHLHVUJNMDBCP-LVMSMGIASA-N. The full InChI is InChI=1S/C26H44O3/c1-17(6-11-24(27)29-5)21-9-10-22-20-8-7-18-16-19(28-4)12-14-25(18,2)23(20)13-15-26(21,22)3/h17-23H,6-16H2,1-5H3/t17-,18?,19-,20?,21?,22?,23?,25+,26-/m1/s1.
What are the key properties of methyl (4R)-4-[(3R,10S,13R)-3-methoxy-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?
methyl (4R)-4-[(3R,10S,13R)-3-methoxy-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 has a molecular weight of 404.64 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3R,10S,13R)-3-methoxy-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 is sourced from PubChem (CID 170743189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).