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

C24H38O6 — CID 99564901

IUPACmethyl 4-oxo-4-[(3R,5R,7S,8R,9S,10S,12S,13S,14S,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
SMILESCOC(=O)CCC(=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C24H38O6/c1-23-9-8-14(25)10-13(23)11-19(27)22-16-5-4-15(18(26)6-7-21(29)30-3)24(16,2)20(28)12-17(22)23/h13-17,19-20,22,25,27-28H,4-12H2,1-3H3/t13-,14-,15-,16+,17+,19+,20+,22+,23+,24-/m1/s1
InChIKeyWCLZOQJNIKVXHY-BKAMDMJYSA-N
MW422.56 g/mol
LogP2.47
Rot. Bonds4

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

methyl 4-oxo-4-[(3R,5R,7S,8R,9S,10S,12S,13S,14S,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate (PubChem CID 99564901) has the molecular formula C24H38O6 and a molecular weight of 422.56 g/mol. Its IUPAC name is methyl 4-oxo-4-[(3R,5R,7S,8R,9S,10S,12S,13S,14S,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-[(3R,5R,7S,8R,9S,10S,12S,13S,14S,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
PubChem CID99564901
Molecular FormulaC24H38O6
Molecular Weight422.56 g/mol
Exact Mass422.27
IUPAC Namemethyl 4-oxo-4-[(3R,5R,7S,8R,9S,10S,12S,13S,14S,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
SMILESCOC(=O)CCC(=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C24H38O6/c1-23-9-8-14(25)10-13(23)11-19(27)22-16-5-4-15(18(26)6-7-21(29)30-3)24(16,2)20(28)12-17(22)23/h13-17,19-20,22,25,27-28H,4-12H2,1-3H3/t13-,14-,15-,16+,17+,19+,20+,22+,23+,24-/m1/s1
InChIKeyWCLZOQJNIKVXHY-BKAMDMJYSA-N
XLogP2.47
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-oxo-4-[(3S,5S,7S,8R,9S,10S,12S,13S,14S,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 99564902
methyl (4R)-4-[(3R,5S,7R,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 45039786
methyl (4S)-4-[(3R,5R,7R,8S,9S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-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 124897048
methyl (4R)-4-[(3R,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-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 56605386
methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,12R,13R,14S,17R)-3,7,12-trihydroxy-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 134727148
methyl (4R)-4-[(3S,5R,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 134727149
methyl (4R)-4-[(3R,5S,7R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-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 138550396
methyl (4R)-4-[(3R,5S,7S,8S)-3,7,12-trihydroxy-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 162051373
methyl (2S)-2-[(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 124913902
methyl 3-[(3R,5S,7S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
CID 130196937
methoxymethyl 4-[(3R,10S,12S,13R)-3,7,12-trihydroxy-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 160523034
methyl 4-(3,12-dihydroxy-7,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 20697583

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-[(3R,5R,7S,8R,9S,10S,12S,13S,14S,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?
The IUPAC name of methyl 4-oxo-4-[(3R,5R,7S,8R,9S,10S,12S,13S,14S,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate (CID 99564901) is methyl 4-oxo-4-[(3R,5R,7S,8R,9S,10S,12S,13S,14S,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate.
What is the SMILES notation for methyl 4-oxo-4-[(3R,5R,7S,8R,9S,10S,12S,13S,14S,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?
The canonical SMILES for methyl 4-oxo-4-[(3R,5R,7S,8R,9S,10S,12S,13S,14S,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate is COC(=O)CCC(=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.
What is the InChIKey of methyl 4-oxo-4-[(3R,5R,7S,8R,9S,10S,12S,13S,14S,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?
The InChIKey is WCLZOQJNIKVXHY-BKAMDMJYSA-N. The full InChI is InChI=1S/C24H38O6/c1-23-9-8-14(25)10-13(23)11-19(27)22-16-5-4-15(18(26)6-7-21(29)30-3)24(16,2)20(28)12-17(22)23/h13-17,19-20,22,25,27-28H,4-12H2,1-3H3/t13-,14-,15-,16+,17+,19+,20+,22+,23+,24-/m1/s1.
What are the key properties of methyl 4-oxo-4-[(3R,5R,7S,8R,9S,10S,12S,13S,14S,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?
methyl 4-oxo-4-[(3R,5R,7S,8R,9S,10S,12S,13S,14S,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate has a molecular weight of 422.56 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-[(3R,5R,7S,8R,9S,10S,12S,13S,14S,17S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate is sourced from PubChem (CID 99564901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).