2-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-methyloxane-3,4,5-triol

C39H66O13 — CID 163013864

About 2-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-methyloxane-3,4,5-triol

2-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-methyloxane-3,4,5-triol (PubChem CID 163013864) has the molecular formula C39H66O13 and a molecular weight of 742.94 g/mol. Its IUPAC name is 2-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 163013864
• Molecular Formula: C39H66O13
• Molecular Weight: 742.94 g/mol
• Exact Mass: 742.45
• IUPAC Name: 2-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-methyloxane-3,4,5-triol
• SMILES: CC(C)=CCC(O)C(C)C1C(OC2OC(CO)C(O)C(O)C2O)CC2C3CCC4CC(O)CC(OC5OC(C)C(O)C(O)C5O)C4(C)C3CCC21C
• InChI: InChI=1S/C39H66O13/c1-17(2)7-10-25(42)18(3)29-26(50-37-35(48)33(46)31(44)27(16-40)51-37)15-24-22-9-8-20-13-21(41)14-28(39(20,6)23(22)11-12-38(24,29)5)52-36-34(47)32(45)30(43)19(4)49-36/h7,18-37,40-48H,8-16H2,1-6H3
• InChIKey: KBUNWQKEPKOCKM-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 218.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.94
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-methyloxane-3,4,5-triol?

The IUPAC name of 2-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-methyloxane-3,4,5-triol (CID 163013864) is 2-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-methyloxane-3,4,5-triol.

What is the SMILES notation for 2-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-methyloxane-3,4,5-triol?

The canonical SMILES for 2-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-methyloxane-3,4,5-triol is CC(C)=CCC(O)C(C)C1C(OC2OC(CO)C(O)C(O)C2O)CC2C3CCC4CC(O)CC(OC5OC(C)C(O)C(O)C5O)C4(C)C3CCC21C.

What is the InChIKey of 2-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-methyloxane-3,4,5-triol?

The InChIKey is KBUNWQKEPKOCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66O13/c1-17(2)7-10-25(42)18(3)29-26(50-37-35(48)33(46)31(44)27(16-40)51-37)15-24-22-9-8-20-13-21(41)14-28(39(20,6)23(22)11-12-38(24,29)5)52-36-34(47)32(45)30(43)19(4)49-36/h7,18-37,40-48H,8-16H2,1-6H3.

What are the key properties of 2-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-methyloxane-3,4,5-triol?

2-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-methyloxane-3,4,5-triol has a molecular weight of 742.94 g/mol, XLogP of 0.98, 9 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 163013864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).