(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,9S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid

C39H60O14 — CID 163110279

About (2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,9S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,9S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 163110279) has the molecular formula C39H60O14 and a molecular weight of 752.90 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,9S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,9S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 163110279
• Molecular Formula: C39H60O14
• Molecular Weight: 752.90 g/mol
• Exact Mass: 752.40
• IUPAC Name: (2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,9S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: CC(C)CC(=O)C[C@@H](C)C1=C(O)C(=O)[C@@H]2C3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C39H60O14/c1-16(2)13-20(40)14-17(3)24-27(42)28(43)25-22-8-7-19-15-21(9-11-38(19,5)23(22)10-12-39(24,25)6)51-37-32(47)30(45)33(34(53-37)35(48)49)52-36-31(46)29(44)26(41)18(4)50-36/h16-19,21-23,25-26,29-34,36-37,41-42,44-47H,7-15H2,1-6H3,(H,48,49)/t17-,18+,19+,21+,22?,23+,25+,26+,29-,30-,31-,32-,33+,34+,36-,37-,38+,39-/m1/s1
• InChIKey: JWDFZRHSKZWESK-WSXZOWAYSA-N
• XLogP: 2.40
• TPSA: 229.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.90
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,9S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,9S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid (CID 163110279) is (2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,9S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,9S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,9S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid is CC(C)CC(=O)C[C@@H](C)C1=C(O)C(=O)[C@@H]2C3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,9S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is JWDFZRHSKZWESK-WSXZOWAYSA-N. The full InChI is InChI=1S/C39H60O14/c1-16(2)13-20(40)14-17(3)24-27(42)28(43)25-22-8-7-19-15-21(9-11-38(19,5)23(22)10-12-39(24,25)6)51-37-32(47)30(45)33(34(53-37)35(48)49)52-36-31(46)29(44)26(41)18(4)50-36/h16-19,21-23,25-26,29-34,36-37,41-42,44-47H,7-15H2,1-6H3,(H,48,49)/t17-,18+,19+,21+,22?,23+,25+,26+,29-,30-,31-,32-,33+,34+,36-,37-,38+,39-/m1/s1.

What are the key properties of (2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,9S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid?

(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,9S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 752.90 g/mol, XLogP of 2.40, 10 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(3S,5S,9S,10S,13S,14R)-16-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 163110279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).