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

C39H66O12 — CID 72832384

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

2-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-triol (PubChem CID 72832384) has the molecular formula C39H66O12 and a molecular weight of 726.95 g/mol. Its IUPAC name is 2-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-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-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-triol
• PubChem CID: 72832384
• Molecular Formula: C39H66O12
• Molecular Weight: 726.95 g/mol
• Exact Mass: 726.46
• IUPAC Name: 2-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-triol
• SMILES: CC(C)=CCC(O)C(C)C1C(OC2OC(C)C(O)C(O)C2O)CC2C3CCC4CC(O)CC(OC5OC(C)C(O)C(O)C5O)C4(C)C3CCC21C
• InChI: InChI=1S/C39H66O12/c1-17(2)8-11-26(41)18(3)29-27(50-36-34(46)32(44)30(42)19(4)48-36)16-25-23-10-9-21-14-22(40)15-28(39(21,7)24(23)12-13-38(25,29)6)51-37-35(47)33(45)31(43)20(5)49-37/h8,18-37,40-47H,9-16H2,1-7H3
• InChIKey: BAWUURNLFXGLTO-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 198.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.95
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-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-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-triol (CID 72832384) is 2-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-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-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-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-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-triol is CC(C)=CCC(O)C(C)C1C(OC2OC(C)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-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-triol?

The InChIKey is BAWUURNLFXGLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66O12/c1-17(2)8-11-26(41)18(3)29-27(50-36-34(46)32(44)30(42)19(4)48-36)16-25-23-10-9-21-14-22(40)15-28(39(21,7)24(23)12-13-38(25,29)6)51-37-35(47)33(45)31(43)20(5)49-37/h8,18-37,40-47H,9-16H2,1-7H3.

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

2-[[3-hydroxy-17-(3-hydroxy-6-methylhept-5-en-2-yl)-10,13-dimethyl-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-triol has a molecular weight of 726.95 g/mol, XLogP of 2.00, 8 rotatable bonds, 8 hydrogen bond donors, and 12 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-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 72832384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).