[(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

C29H37NO6 — CID 162888919

IUPAC[(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
SMILESC[C@]12CC[C@H](OC(=O)c3cccnc3)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/C29H37NO6/c1-27-9-7-20(36-26(33)17-4-3-11-30-15-17)13-19(27)5-6-22-23(27)14-24(31)28(2)21(8-10-29(22,28)34)18-12-25(32)35-16-18/h3-4,11-12,15,19-24,31,34H,5-10,13-14,16H2,1-2H3/t19-,20-,21-,22-,23-,24-,27-,28+,29+/m0/s1
InChIKeyHUSLZZQHERKPKL-DOUBOTHVSA-N
MW495.62 g/mol
LogP3.83
Rot. Bonds3

About [(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

[(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 (PubChem CID 162888919) has the molecular formula C29H37NO6 and a molecular weight of 495.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162888919
Molecular FormulaC29H37NO6
Molecular Weight495.62 g/mol
Exact Mass495.26
IUPAC Name[(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
SMILESC[C@]12CC[C@H](OC(=O)c3cccnc3)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/C29H37NO6/c1-27-9-7-20(36-26(33)17-4-3-11-30-15-17)13-19(27)5-6-22-23(27)14-24(31)28(2)21(8-10-29(22,28)34)18-12-25(32)35-16-18/h3-4,11-12,15,19-24,31,34H,5-10,13-14,16H2,1-2H3/t19-,20-,21-,22-,23-,24-,27-,28+,29+/m0/s1
InChIKeyHUSLZZQHERKPKL-DOUBOTHVSA-N
XLogP3.83
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

[(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
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
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-[(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-(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
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
[(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-[(3S,5S,8S,9R,10S,12R,13S,14S,17S)-3-[(2S,4R,5R,6R)-5-[(2R,4R,5R,6R)-5-[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-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 124902044

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@]12CC[C@H](OC(=O)c3cccnc3)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 [(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?
The InChIKey is HUSLZZQHERKPKL-DOUBOTHVSA-N. The full InChI is InChI=1S/C29H37NO6/c1-27-9-7-20(36-26(33)17-4-3-11-30-15-17)13-19(27)5-6-22-23(27)14-24(31)28(2)21(8-10-29(22,28)34)18-12-25(32)35-16-18/h3-4,11-12,15,19-24,31,34H,5-10,13-14,16H2,1-2H3/t19-,20-,21-,22-,23-,24-,27-,28+,29+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 495.62 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162888919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).