4-[[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12-hydroxy-17-methoxycarbonyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

C25H36O8 — CID 99571825

IUPAC4-[[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12-hydroxy-17-methoxycarbonyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
SMILESCOC(=O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C25H36O8/c1-24-9-8-14(33-21(30)7-6-20(28)29)10-13(24)11-18(26)22-15-4-5-16(23(31)32-3)25(15,2)19(27)12-17(22)24/h13-17,19,22,27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16-,17+,19+,22+,24+,25+/m1/s1
InChIKeyCQDUGLDCRQRYSF-VZDHXXCSSA-N
MW464.56 g/mol
LogP2.74
Rot. Bonds5

About 4-[[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12-hydroxy-17-methoxycarbonyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

4-[[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12-hydroxy-17-methoxycarbonyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid (PubChem CID 99571825) has the molecular formula C25H36O8 and a molecular weight of 464.56 g/mol. Its IUPAC name is 4-[[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12-hydroxy-17-methoxycarbonyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12-hydroxy-17-methoxycarbonyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
PubChem CID99571825
Molecular FormulaC25H36O8
Molecular Weight464.56 g/mol
Exact Mass464.24
IUPAC Name4-[[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12-hydroxy-17-methoxycarbonyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
SMILESCOC(=O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIInChI=1S/C25H36O8/c1-24-9-8-14(33-21(30)7-6-20(28)29)10-13(24)11-18(26)22-15-4-5-16(23(31)32-3)25(15,2)19(27)12-17(22)24/h13-17,19,22,27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16-,17+,19+,22+,24+,25+/m1/s1
InChIKeyCQDUGLDCRQRYSF-VZDHXXCSSA-N
XLogP2.74
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12-hydroxy-17-methoxycarbonyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[(3R,5S,8R,9S,10S,12S,13R,14S,17S)-3,12-dihydroxy-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 146583315
4-[[(3R,5R,8R,9S,10S,12S,13S,14R,17S)-12-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 125031902
4-[[(3R,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
CID 99568259
[(3S,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate
CID 101336928
(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-7-oxo-3-sulfonatooxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 23259473
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 (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
(4R)-4-[(10S,12S,13R)-12-hydroxy-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 139588120
[(3S,5S,8R,9S,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11891936
[(3R,5R,8R,9S,10S,13R,14R,17R)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125030690
[(3S,5R,8S,9R,10S,13R,14R,17S)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124904752
(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-12-(propan-2-ylamino)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 163982150

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12-hydroxy-17-methoxycarbonyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12-hydroxy-17-methoxycarbonyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid (CID 99571825) is 4-[[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12-hydroxy-17-methoxycarbonyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12-hydroxy-17-methoxycarbonyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12-hydroxy-17-methoxycarbonyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid is COC(=O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@H]4C[C@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C.
What is the InChIKey of 4-[[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12-hydroxy-17-methoxycarbonyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
The InChIKey is CQDUGLDCRQRYSF-VZDHXXCSSA-N. The full InChI is InChI=1S/C25H36O8/c1-24-9-8-14(33-21(30)7-6-20(28)29)10-13(24)11-18(26)22-15-4-5-16(23(31)32-3)25(15,2)19(27)12-17(22)24/h13-17,19,22,27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16-,17+,19+,22+,24+,25+/m1/s1.
What are the key properties of 4-[[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12-hydroxy-17-methoxycarbonyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
4-[[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12-hydroxy-17-methoxycarbonyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid has a molecular weight of 464.56 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,5R,8R,9S,10S,12S,13S,14S,17S)-12-hydroxy-17-methoxycarbonyl-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 99571825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).