(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17S)-12,14-dihydroxy-17-(hydroxymethyl)-10,13-dimethyl-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-2-methyloxane-3,4-diol

C38H64O13 — CID 140635280

About (3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17S)-12,14-dihydroxy-17-(hydroxymethyl)-10,13-dimethyl-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-2-methyloxane-3,4-diol

(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17S)-12,14-dihydroxy-17-(hydroxymethyl)-10,13-dimethyl-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-2-methyloxane-3,4-diol (PubChem CID 140635280) has the molecular formula C38H64O13 and a molecular weight of 728.92 g/mol. Its IUPAC name is (3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17S)-12,14-dihydroxy-17-(hydroxymethyl)-10,13-dimethyl-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-2-methyloxane-3,4-diol.

Molecular Properties

• Compound Name: (3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17S)-12,14-dihydroxy-17-(hydroxymethyl)-10,13-dimethyl-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-2-methyloxane-3,4-diol
• PubChem CID: 140635280
• Molecular Formula: C38H64O13
• Molecular Weight: 728.92 g/mol
• Exact Mass: 728.43
• IUPAC Name: (3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17S)-12,14-dihydroxy-17-(hydroxymethyl)-10,13-dimethyl-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-2-methyloxane-3,4-diol
• SMILES: CC1O[C@@H](O[C@@H]2C(C)O[C@H](O[C@@H]3C(C)O[C@@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](CO)CC[C@]65O)C4)C[C@H]3O)C[C@H]2O)C[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C38H64O13/c1-18-33(44)26(40)14-31(46-18)50-35-20(3)48-32(16-28(35)42)51-34-19(2)47-30(15-27(34)41)49-23-9-10-36(4)21(12-23)6-7-24-25(36)13-29(43)37(5)22(17-39)8-11-38(24,37)45/h18-35,39-45H,6-17H2,1-5H3/t18?,19?,20?,21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,31+,32-,33-,34-,35-,36+,37+,38+/m1/s1
• InChIKey: YNZNEZCNPYNSAF-MFHIBVPNSA-N
• XLogP: 1.73
• TPSA: 196.99 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.92
LogP ≤ 5	1.73
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 (3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17S)-12,14-dihydroxy-17-(hydroxymethyl)-10,13-dimethyl-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-2-methyloxane-3,4-diol?

The IUPAC name of (3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17S)-12,14-dihydroxy-17-(hydroxymethyl)-10,13-dimethyl-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-2-methyloxane-3,4-diol (CID 140635280) is (3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17S)-12,14-dihydroxy-17-(hydroxymethyl)-10,13-dimethyl-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-2-methyloxane-3,4-diol.

What is the SMILES notation for (3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17S)-12,14-dihydroxy-17-(hydroxymethyl)-10,13-dimethyl-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-2-methyloxane-3,4-diol?

The canonical SMILES for (3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17S)-12,14-dihydroxy-17-(hydroxymethyl)-10,13-dimethyl-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-2-methyloxane-3,4-diol is CC1O[C@@H](O[C@@H]2C(C)O[C@H](O[C@@H]3C(C)O[C@@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](CO)CC[C@]65O)C4)C[C@H]3O)C[C@H]2O)C[C@@H](O)[C@@H]1O.

What is the InChIKey of (3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17S)-12,14-dihydroxy-17-(hydroxymethyl)-10,13-dimethyl-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-2-methyloxane-3,4-diol?

The InChIKey is YNZNEZCNPYNSAF-MFHIBVPNSA-N. The full InChI is InChI=1S/C38H64O13/c1-18-33(44)26(40)14-31(46-18)50-35-20(3)48-32(16-28(35)42)51-34-19(2)47-30(15-27(34)41)49-23-9-10-36(4)21(12-23)6-7-24-25(36)13-29(43)37(5)22(17-39)8-11-38(24,37)45/h18-35,39-45H,6-17H2,1-5H3/t18?,19?,20?,21-,22-,23+,24-,25+,26-,27-,28-,29-,30+,31+,32-,33-,34-,35-,36+,37+,38+/m1/s1.

What are the key properties of (3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17S)-12,14-dihydroxy-17-(hydroxymethyl)-10,13-dimethyl-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-2-methyloxane-3,4-diol?

(3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17S)-12,14-dihydroxy-17-(hydroxymethyl)-10,13-dimethyl-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-2-methyloxane-3,4-diol has a molecular weight of 728.92 g/mol, XLogP of 1.73, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6S)-6-[(3S,4R,6R)-6-[(3S,4R,6R)-6-[[(3S,5R,8R,9S,10S,12R,13S,14S,17S)-12,14-dihydroxy-17-(hydroxymethyl)-10,13-dimethyl-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-2-methyloxane-3,4-diol is sourced from PubChem (CID 140635280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).