methyl (2S)-2-[(3R,5R,10S,13S)-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]propanoate

C25H38O5 — CID 134383223

IUPACmethyl (2S)-2-[(3R,5R,10S,13S)-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]propanoate
SMILESCOC(=O)[C@@H](C)C1CCC2C3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)C3CC(=O)[C@@]21C
InChIInChI=1S/C25H38O5/c1-14(23(28)29-5)19-8-9-20-18-7-6-16-12-17(30-15(2)26)10-11-24(16,3)21(18)13-22(27)25(19,20)4/h14,16-21H,6-13H2,1-5H3/t14-,16+,17+,18?,19?,20?,21?,24-,25+/m0/s1
InChIKeyKCWRJZPEFSQWMV-MHAMGCOPSA-N
MW418.57 g/mol
LogP4.57
Rot. Bonds3

About methyl (2S)-2-[(3R,5R,10S,13S)-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]propanoate

methyl (2S)-2-[(3R,5R,10S,13S)-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]propanoate (PubChem CID 134383223) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is methyl (2S)-2-[(3R,5R,10S,13S)-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]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3R,5R,10S,13S)-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]propanoate
PubChem CID134383223
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Namemethyl (2S)-2-[(3R,5R,10S,13S)-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]propanoate
SMILESCOC(=O)[C@@H](C)C1CCC2C3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)C3CC(=O)[C@@]21C
InChIInChI=1S/C25H38O5/c1-14(23(28)29-5)19-8-9-20-18-7-6-16-12-17(30-15(2)26)10-11-24(16,3)21(18)13-22(27)25(19,20)4/h14,16-21H,6-13H2,1-5H3/t14-,16+,17+,18?,19?,20?,21?,24-,25+/m0/s1
InChIKeyKCWRJZPEFSQWMV-MHAMGCOPSA-N
XLogP4.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[(3R,5R,10S,13S)-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]propanoate with MolForge

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Related Compounds

methyl (2R)-2-[(3R,5R,8R,9R,10S,13R,14R,17S)-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]propanoate
CID 125029545
methyl (2R)-2-[(3R,5S,8R,9S,10S,13S,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]propanoate
CID 99601219
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
methyl (4R)-4-[(3S,5R,8R,9S,10S,12E,13R,14S,17R)-3-acetyloxy-12-hydroxyimino-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 71579854
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029827
[17-(1-acetamidoethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162922681
[(3S,5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-12-oxo-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 13091675
(4R)-4-[(3S,5S,8S,9R,10S,13S,14R,17S)-3-methoxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 124924955
[(3S,5R,8R,9S,10S,13S,14S,16R,17S)-17-acetyl-16-(2,4-dioxopentan-3-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] acetate
CID 99568254
[(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-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-amino-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 66966124
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3R,5R,10S,13S)-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]propanoate?
The IUPAC name of methyl (2S)-2-[(3R,5R,10S,13S)-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]propanoate (CID 134383223) is methyl (2S)-2-[(3R,5R,10S,13S)-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]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3R,5R,10S,13S)-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]propanoate?
The canonical SMILES for methyl (2S)-2-[(3R,5R,10S,13S)-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]propanoate is COC(=O)[C@@H](C)C1CCC2C3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)C3CC(=O)[C@@]21C.
What is the InChIKey of methyl (2S)-2-[(3R,5R,10S,13S)-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]propanoate?
The InChIKey is KCWRJZPEFSQWMV-MHAMGCOPSA-N. The full InChI is InChI=1S/C25H38O5/c1-14(23(28)29-5)19-8-9-20-18-7-6-16-12-17(30-15(2)26)10-11-24(16,3)21(18)13-22(27)25(19,20)4/h14,16-21H,6-13H2,1-5H3/t14-,16+,17+,18?,19?,20?,21?,24-,25+/m0/s1.
What are the key properties of methyl (2S)-2-[(3R,5R,10S,13S)-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]propanoate?
methyl (2S)-2-[(3R,5R,10S,13S)-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]propanoate has a molecular weight of 418.57 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3R,5R,10S,13S)-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]propanoate is sourced from PubChem (CID 134383223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).