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

C42H66O12 — CID 146507384

About 3-[(3S,5R,8R,10S,13R,14S,17R)-14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-5-(4-hydroxy-5,6-dimethyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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

3-[(3S,5R,8R,10S,13R,14S,17R)-14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-5-(4-hydroxy-5,6-dimethyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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 (PubChem CID 146507384) has the molecular formula C42H66O12 and a molecular weight of 762.98 g/mol. Its IUPAC name is 3-[(3S,5R,8R,10S,13R,14S,17R)-14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-5-(4-hydroxy-5,6-dimethyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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.

Molecular Properties

• Compound Name: 3-[(3S,5R,8R,10S,13R,14S,17R)-14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-5-(4-hydroxy-5,6-dimethyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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
• PubChem CID: 146507384
• Molecular Formula: C42H66O12
• Molecular Weight: 762.98 g/mol
• Exact Mass: 762.46
• IUPAC Name: 3-[(3S,5R,8R,10S,13R,14S,17R)-14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-5-(4-hydroxy-5,6-dimethyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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
• SMILES: CC1OC(OC2C(O)CC(OC3C(O)CC(O[C@H]4CC[C@]5(C)C6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)OC3C)OC2C)CC(O)C1C
• InChI: InChI=1S/C42H66O12/c1-21-22(2)49-36(17-31(21)43)53-39-24(4)51-37(19-33(39)45)54-38-23(3)50-35(18-32(38)44)52-27-9-12-40(5)26(16-27)7-8-30-29(40)10-13-41(6)28(11-14-42(30,41)47)25-15-34(46)48-20-25/h15,21-24,26-33,35-39,43-45,47H,7-14,16-20H2,1-6H3/t21?,22?,23?,24?,26-,27+,28-,29?,30-,31?,32?,33?,35?,36?,37?,38?,39?,40+,41-,42+/m1/s1
• InChIKey: NUPVVMHLMGZVGE-FHEGOIMSSA-N
• XLogP: 4.52
• TPSA: 162.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.98
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,5R,8R,10S,13R,14S,17R)-14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-5-(4-hydroxy-5,6-dimethyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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?

The IUPAC name of 3-[(3S,5R,8R,10S,13R,14S,17R)-14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-5-(4-hydroxy-5,6-dimethyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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 146507384) is 3-[(3S,5R,8R,10S,13R,14S,17R)-14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-5-(4-hydroxy-5,6-dimethyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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.

What is the SMILES notation for 3-[(3S,5R,8R,10S,13R,14S,17R)-14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-5-(4-hydroxy-5,6-dimethyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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?

The canonical SMILES for 3-[(3S,5R,8R,10S,13R,14S,17R)-14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-5-(4-hydroxy-5,6-dimethyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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 is CC1OC(OC2C(O)CC(OC3C(O)CC(O[C@H]4CC[C@]5(C)C6CC[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)OC3C)OC2C)CC(O)C1C.

What is the InChIKey of 3-[(3S,5R,8R,10S,13R,14S,17R)-14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-5-(4-hydroxy-5,6-dimethyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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?

The InChIKey is NUPVVMHLMGZVGE-FHEGOIMSSA-N. The full InChI is InChI=1S/C42H66O12/c1-21-22(2)49-36(17-31(21)43)53-39-24(4)51-37(19-33(39)45)54-38-23(3)50-35(18-32(38)44)52-27-9-12-40(5)26(16-27)7-8-30-29(40)10-13-41(6)28(11-14-42(30,41)47)25-15-34(46)48-20-25/h15,21-24,26-33,35-39,43-45,47H,7-14,16-20H2,1-6H3/t21?,22?,23?,24?,26-,27+,28-,29?,30-,31?,32?,33?,35?,36?,37?,38?,39?,40+,41-,42+/m1/s1.

What are the key properties of 3-[(3S,5R,8R,10S,13R,14S,17R)-14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-5-(4-hydroxy-5,6-dimethyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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?

3-[(3S,5R,8R,10S,13R,14S,17R)-14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-5-(4-hydroxy-5,6-dimethyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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 has a molecular weight of 762.98 g/mol, XLogP of 4.52, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,5R,8R,10S,13R,14S,17R)-14-hydroxy-3-[4-hydroxy-5-[4-hydroxy-5-(4-hydroxy-5,6-dimethyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-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 is sourced from PubChem (CID 146507384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).