2-[5,5-dimethoxy-2-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C35H62O11 — CID 75154508

About 2-[5,5-dimethoxy-2-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

2-[5,5-dimethoxy-2-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 75154508) has the molecular formula C35H62O11 and a molecular weight of 658.87 g/mol. Its IUPAC name is 2-[5,5-dimethoxy-2-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[5,5-dimethoxy-2-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 75154508
• Molecular Formula: C35H62O11
• Molecular Weight: 658.87 g/mol
• Exact Mass: 658.43
• IUPAC Name: 2-[5,5-dimethoxy-2-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: COC(CCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C)OC
• InChI: InChI=1S/C35H62O11/c1-31(2)23(39)10-12-32(3)22-15-19(37)25-18(9-13-33(25,4)34(22,5)16-20(38)29(31)32)35(6,14-11-24(43-7)44-8)46-30-28(42)27(41)26(40)21(17-36)45-30/h18-30,36-42H,9-17H2,1-8H3
• InChIKey: QIUFBGKZPHXTFG-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 178.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	658.87
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5,5-dimethoxy-2-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[5,5-dimethoxy-2-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 75154508) is 2-[5,5-dimethoxy-2-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[5,5-dimethoxy-2-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[5,5-dimethoxy-2-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is COC(CCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C)OC.

What is the InChIKey of 2-[5,5-dimethoxy-2-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is QIUFBGKZPHXTFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H62O11/c1-31(2)23(39)10-12-32(3)22-15-19(37)25-18(9-13-33(25,4)34(22,5)16-20(38)29(31)32)35(6,14-11-24(43-7)44-8)46-30-28(42)27(41)26(40)21(17-36)45-30/h18-30,36-42H,9-17H2,1-8H3.

What are the key properties of 2-[5,5-dimethoxy-2-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[5,5-dimethoxy-2-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 658.87 g/mol, XLogP of 1.95, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5,5-dimethoxy-2-(3,6,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 75154508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).