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

C27H38O8 — CID 51722224

IUPAC4-[[(3S,5S,8R,9S,10S,12S,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
SMILESC[C@]12CC[C@H](OC(=O)CCC(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIInChI=1S/C27H38O8/c1-25-9-7-17(35-23(31)6-5-22(29)30)12-16(25)3-4-19-20(25)13-21(28)26(2)18(8-10-27(19,26)33)15-11-24(32)34-14-15/h11,16-21,28,33H,3-10,12-14H2,1-2H3,(H,29,30)/t16-,17-,18+,19+,20-,21-,25-,26-,27-/m0/s1
InChIKeyDCFUKJVLJQIHDB-NMPRYFOJSA-N
MW490.59 g/mol
LogP2.99
Rot. Bonds5

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

4-[[(3S,5S,8R,9S,10S,12S,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid (PubChem CID 51722224) has the molecular formula C27H38O8 and a molecular weight of 490.59 g/mol. Its IUPAC name is 4-[[(3S,5S,8R,9S,10S,12S,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3S,5S,8R,9S,10S,12S,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
PubChem CID51722224
Molecular FormulaC27H38O8
Molecular Weight490.59 g/mol
Exact Mass490.26
IUPAC Name4-[[(3S,5S,8R,9S,10S,12S,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
SMILESC[C@]12CC[C@H](OC(=O)CCC(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIInChI=1S/C27H38O8/c1-25-9-7-17(35-23(31)6-5-22(29)30)12-16(25)3-4-19-20(25)13-21(28)26(2)18(8-10-27(19,26)33)15-11-24(32)34-14-15/h11,16-21,28,33H,3-10,12-14H2,1-2H3,(H,29,30)/t16-,17-,18+,19+,20-,21-,25-,26-,27-/m0/s1
InChIKeyDCFUKJVLJQIHDB-NMPRYFOJSA-N
XLogP2.99
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[(3S,5S,8R,9S,10S,12R,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 11870470
3-[(3S,5S,8S,9R,10S,12S,13R,14S,17S)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 124897612
3-[(3S,5R,8R,9S,10S,12R,13S,14S)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 134692750
3-[(3R,5R,8R,9S,10S,12S,13S,14R,17R)-3,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 99565307
3-[2-[[(3S,5R,8R,9S,10S,12R,13S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]-6-(4-hydroxyphenyl)hexanoic acid
CID 70541209
[(3R,5S,8R,10S,12S,13R,14R,17S)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate
CID 162888917
[(3S,5S,8S,9S,10S,12S,13R,14R,17S)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate
CID 162888919
3-(3-amino-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one
CID 21027066
[(3R,5S,8S,9R,10R,12S,13R,14R,17S)-12-acetyloxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 133126668
[(3S,4R,6S)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate
CID 175674822
3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R,5S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 71316107
3-[12,14-dihydroxy-10,13-dimethyl-3-(6-methyloxan-2-yl)oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 142012392

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,5S,8R,9S,10S,12S,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3S,5S,8R,9S,10S,12S,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid (CID 51722224) is 4-[[(3S,5S,8R,9S,10S,12S,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3S,5S,8R,9S,10S,12S,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3S,5S,8R,9S,10S,12S,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid is C[C@]12CC[C@H](OC(=O)CCC(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2C[C@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O.
What is the InChIKey of 4-[[(3S,5S,8R,9S,10S,12S,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
The InChIKey is DCFUKJVLJQIHDB-NMPRYFOJSA-N. The full InChI is InChI=1S/C27H38O8/c1-25-9-7-17(35-23(31)6-5-22(29)30)12-16(25)3-4-19-20(25)13-21(28)26(2)18(8-10-27(19,26)33)15-11-24(32)34-14-15/h11,16-21,28,33H,3-10,12-14H2,1-2H3,(H,29,30)/t16-,17-,18+,19+,20-,21-,25-,26-,27-/m0/s1.
What are the key properties of 4-[[(3S,5S,8R,9S,10S,12S,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?
4-[[(3S,5S,8R,9S,10S,12S,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid has a molecular weight of 490.59 g/mol, XLogP of 2.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,5S,8R,9S,10S,12S,13S,14S,17R)-12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 51722224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).