4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[(2S,4R)-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]-5-[(2-hydroxyphenyl)methyl]oxolan-2-one

C48H72O15 — CID 140635263

About 4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[(2S,4R)-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]-5-[(2-hydroxyphenyl)methyl]oxolan-2-one

4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[(2S,4R)-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]-5-[(2-hydroxyphenyl)methyl]oxolan-2-one (PubChem CID 140635263) has the molecular formula C48H72O15 and a molecular weight of 889.09 g/mol. Its IUPAC name is 4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[(2S,4R)-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]-5-[(2-hydroxyphenyl)methyl]oxolan-2-one.

Molecular Properties

• Compound Name: 4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[(2S,4R)-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]-5-[(2-hydroxyphenyl)methyl]oxolan-2-one
• PubChem CID: 140635263
• Molecular Formula: C48H72O15
• Molecular Weight: 889.09 g/mol
• Exact Mass: 888.49
• IUPAC Name: 4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[(2S,4R)-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]-5-[(2-hydroxyphenyl)methyl]oxolan-2-one
• SMILES: CC1O[C@@H](OC2C(C)O[C@H](OC3C(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](C7CC(=O)OC7Cc7ccccc7O)CC[C@]65O)C4)C[C@H]3O)C[C@H]2O)C[C@@H](O)C1O
• InChI: InChI=1S/C48H72O15/c1-23-43(55)34(50)20-41(57-23)62-45-25(3)59-42(22-36(45)52)63-44-24(2)58-40(21-35(44)51)60-28-12-14-46(4)27(17-28)10-11-31-32(46)19-38(53)47(5)30(13-15-48(31,47)56)29-18-39(54)61-37(29)16-26-8-6-7-9-33(26)49/h6-9,23-25,27-32,34-38,40-45,49-53,55-56H,10-22H2,1-5H3/t23?,24?,25?,27-,28+,29?,30-,31-,32+,34-,35-,36-,37?,38-,40+,41+,42-,43?,44?,45?,46+,47+,48+/m1/s1
• InChIKey: FVOBVIRSKPZCGV-FOZTXBSDSA-N
• XLogP: 3.61
• TPSA: 223.29 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.09
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[(2S,4R)-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]-5-[(2-hydroxyphenyl)methyl]oxolan-2-one?

The IUPAC name of 4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[(2S,4R)-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]-5-[(2-hydroxyphenyl)methyl]oxolan-2-one (CID 140635263) is 4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[(2S,4R)-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]-5-[(2-hydroxyphenyl)methyl]oxolan-2-one.

What is the SMILES notation for 4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[(2S,4R)-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]-5-[(2-hydroxyphenyl)methyl]oxolan-2-one?

The canonical SMILES for 4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[(2S,4R)-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]-5-[(2-hydroxyphenyl)methyl]oxolan-2-one is CC1O[C@@H](OC2C(C)O[C@H](OC3C(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](C7CC(=O)OC7Cc7ccccc7O)CC[C@]65O)C4)C[C@H]3O)C[C@H]2O)C[C@@H](O)C1O.

What is the InChIKey of 4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[(2S,4R)-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]-5-[(2-hydroxyphenyl)methyl]oxolan-2-one?

The InChIKey is FVOBVIRSKPZCGV-FOZTXBSDSA-N. The full InChI is InChI=1S/C48H72O15/c1-23-43(55)34(50)20-41(57-23)62-45-25(3)59-42(22-36(45)52)63-44-24(2)58-40(21-35(44)51)60-28-12-14-46(4)27(17-28)10-11-31-32(46)19-38(53)47(5)30(13-15-48(31,47)56)29-18-39(54)61-37(29)16-26-8-6-7-9-33(26)49/h6-9,23-25,27-32,34-38,40-45,49-53,55-56H,10-22H2,1-5H3/t23?,24?,25?,27-,28+,29?,30-,31-,32+,34-,35-,36-,37?,38-,40+,41+,42-,43?,44?,45?,46+,47+,48+/m1/s1.

What are the key properties of 4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[(2S,4R)-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]-5-[(2-hydroxyphenyl)methyl]oxolan-2-one?

4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[(2S,4R)-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]-5-[(2-hydroxyphenyl)methyl]oxolan-2-one has a molecular weight of 889.09 g/mol, XLogP of 3.61, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4R)-5-[(2R,4R)-5-[(2S,4R)-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]-5-[(2-hydroxyphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 140635263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).