methyl (4S)-4-[(3R,5R,9R,10S,13R,17S)-3-methoxycarbonyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,9,11,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C27H38O6 — CID 124907317

IUPACmethyl (4S)-4-[(3R,5R,9R,10S,13R,17S)-3-methoxycarbonyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,9,11,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@H](C)[C@@H]1CC=C2C3=CC[C@@H]4C[C@H](OC(=O)OC)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C
InChIInChI=1S/C27H38O6/c1-16(6-11-24(29)31-4)20-9-10-21-19-8-7-17-14-18(33-25(30)32-5)12-13-26(17,2)22(19)15-23(28)27(20,21)3/h8,10,16-18,20,22H,6-7,9,11-15H2,1-5H3/t16-,17+,18+,20-,22-,26-,27+/m0/s1
InChIKeyMKXPYGLVNSLDFW-NCKLBJJTSA-N
MW458.60 g/mol
LogP5.41
Rot. Bonds5

About methyl (4S)-4-[(3R,5R,9R,10S,13R,17S)-3-methoxycarbonyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,9,11,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate

methyl (4S)-4-[(3R,5R,9R,10S,13R,17S)-3-methoxycarbonyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,9,11,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 124907317) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is methyl (4S)-4-[(3R,5R,9R,10S,13R,17S)-3-methoxycarbonyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,9,11,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4S)-4-[(3R,5R,9R,10S,13R,17S)-3-methoxycarbonyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,9,11,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID124907317
Molecular FormulaC27H38O6
Molecular Weight458.60 g/mol
Exact Mass458.27
IUPAC Namemethyl (4S)-4-[(3R,5R,9R,10S,13R,17S)-3-methoxycarbonyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,9,11,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
SMILESCOC(=O)CC[C@H](C)[C@@H]1CC=C2C3=CC[C@@H]4C[C@H](OC(=O)OC)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C
InChIInChI=1S/C27H38O6/c1-16(6-11-24(29)31-4)20-9-10-21-19-8-7-17-14-18(33-25(30)32-5)12-13-26(17,2)22(19)15-23(28)27(20,21)3/h8,10,16-18,20,22H,6-7,9,11-15H2,1-5H3/t16-,17+,18+,20-,22-,26-,27+/m0/s1
InChIKeyMKXPYGLVNSLDFW-NCKLBJJTSA-N
XLogP5.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (4S)-4-[(3R,5R,9R,10S,13R,17S)-3-methoxycarbonyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,9,11,16,17-decahydrocyclopenta[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,10S,13R,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124924730
[(3R,5S,9S,10S,13R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031064
[(3S,5R,9R,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 14035700
[(3S,5S,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 67640476
methyl (4S)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-ethoxycarbonyloxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99573106
methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99597645
[(3R,5R,10S,13R)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 21230980
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-3-methoxycarbonyloxy-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 99601331
methyl 4-(3-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 572210
methyl (4S)-4-[(3R,5S,7R,8S,9S,10R,13R,14R,17S)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 129448894
methyl (4R)-4-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99565760
methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 94858196

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(3R,5R,9R,10S,13R,17S)-3-methoxycarbonyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,9,11,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of methyl (4S)-4-[(3R,5R,9R,10S,13R,17S)-3-methoxycarbonyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,9,11,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 124907317) is methyl (4S)-4-[(3R,5R,9R,10S,13R,17S)-3-methoxycarbonyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,9,11,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for methyl (4S)-4-[(3R,5R,9R,10S,13R,17S)-3-methoxycarbonyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,9,11,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for methyl (4S)-4-[(3R,5R,9R,10S,13R,17S)-3-methoxycarbonyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,9,11,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CC[C@H](C)[C@@H]1CC=C2C3=CC[C@@H]4C[C@H](OC(=O)OC)CC[C@]4(C)[C@H]3CC(=O)[C@@]21C.
What is the InChIKey of methyl (4S)-4-[(3R,5R,9R,10S,13R,17S)-3-methoxycarbonyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,9,11,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is MKXPYGLVNSLDFW-NCKLBJJTSA-N. The full InChI is InChI=1S/C27H38O6/c1-16(6-11-24(29)31-4)20-9-10-21-19-8-7-17-14-18(33-25(30)32-5)12-13-26(17,2)22(19)15-23(28)27(20,21)3/h8,10,16-18,20,22H,6-7,9,11-15H2,1-5H3/t16-,17+,18+,20-,22-,26-,27+/m0/s1.
What are the key properties of methyl (4S)-4-[(3R,5R,9R,10S,13R,17S)-3-methoxycarbonyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,9,11,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate?
methyl (4S)-4-[(3R,5R,9R,10S,13R,17S)-3-methoxycarbonyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,9,11,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 458.60 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[(3R,5R,9R,10S,13R,17S)-3-methoxycarbonyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,9,11,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 124907317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).