(2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol

C32H48O6 — CID 70058600

About (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol

(2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol (PubChem CID 70058600) has the molecular formula C32H48O6 and a molecular weight of 528.73 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol
• PubChem CID: 70058600
• Molecular Formula: C32H48O6
• Molecular Weight: 528.73 g/mol
• Exact Mass: 528.35
• IUPAC Name: (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol
• SMILES: CO[C@@H]1[C@@H](O)[C@H](OC2CC[C@@]3(C)C(CC[C@@H]4[C@H]3CC[C@]3(C)C(c5ccccc5)CC[C@@]43O)C2)O[C@H](C)[C@H]1O
• InChI: InChI=1S/C32H48O6/c1-19-26(33)28(36-4)27(34)29(37-19)38-22-12-15-30(2)21(18-22)10-11-25-24(30)13-16-31(3)23(14-17-32(25,31)35)20-8-6-5-7-9-20/h5-9,19,21-29,33-35H,10-18H2,1-4H3/t19-,21?,22?,23?,24-,25-,26-,27-,28+,29+,30+,31-,32-/m1/s1
• InChIKey: GTSPIOHSQBJREG-CRHLXUSFSA-N
• XLogP: 4.79
• TPSA: 88.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.73
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol?

The IUPAC name of (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol (CID 70058600) is (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol.

What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol?

The canonical SMILES for (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol is CO[C@@H]1[C@@H](O)[C@H](OC2CC[C@@]3(C)C(CC[C@@H]4[C@H]3CC[C@]3(C)C(c5ccccc5)CC[C@@]43O)C2)O[C@H](C)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol?

The InChIKey is GTSPIOHSQBJREG-CRHLXUSFSA-N. The full InChI is InChI=1S/C32H48O6/c1-19-26(33)28(36-4)27(34)29(37-19)38-22-12-15-30(2)21(18-22)10-11-25-24(30)13-16-31(3)23(14-17-32(25,31)35)20-8-6-5-7-9-20/h5-9,19,21-29,33-35H,10-18H2,1-4H3/t19-,21?,22?,23?,24-,25-,26-,27-,28+,29+,30+,31-,32-/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol?

(2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol has a molecular weight of 528.73 g/mol, XLogP of 4.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-2-[[(8R,9R,10S,13R,14R)-14-hydroxy-10,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-6-methyloxane-3,5-diol is sourced from PubChem (CID 70058600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).