2-(hydroxymethyl)-6-[6-methyl-2-(3,7,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxyoxane-3,4,5-triol

C36H60O9 — CID 85193319

IUPAC2-(hydroxymethyl)-6-[6-methyl-2-(3,7,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxyoxane-3,4,5-triol
SMILESCC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3=CC(O)C12C
InChIInChI=1S/C36H60O9/c1-19(2)10-9-13-35(7,45-31-30(43)29(42)28(41)22(18-37)44-31)20-11-15-34(6)27(20)21(38)16-24-33(5)14-12-25(39)32(3,4)23(33)17-26(40)36(24,34)8/h10,17,20-22,24-31,37-43H,9,11-16,18H2,1-8H3
InChIKeyARPGURKWJGBPTN-UHFFFAOYSA-N
MW636.87 g/mol
LogP3.22
Rot. Bonds7

About 2-(hydroxymethyl)-6-[6-methyl-2-(3,7,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxyoxane-3,4,5-triol

2-(hydroxymethyl)-6-[6-methyl-2-(3,7,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxyoxane-3,4,5-triol (PubChem CID 85193319) has the molecular formula C36H60O9 and a molecular weight of 636.87 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[6-methyl-2-(3,7,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[6-methyl-2-(3,7,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxyoxane-3,4,5-triol
PubChem CID85193319
Molecular FormulaC36H60O9
Molecular Weight636.87 g/mol
Exact Mass636.42
IUPAC Name2-(hydroxymethyl)-6-[6-methyl-2-(3,7,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxyoxane-3,4,5-triol
SMILESCC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3=CC(O)C12C
InChIInChI=1S/C36H60O9/c1-19(2)10-9-13-35(7,45-31-30(43)29(42)28(41)22(18-37)44-31)20-11-15-34(6)27(20)21(38)16-24-33(5)14-12-25(39)32(3,4)23(33)17-26(40)36(24,34)8/h10,17,20-22,24-31,37-43H,9,11-16,18H2,1-8H3
InChIKeyARPGURKWJGBPTN-UHFFFAOYSA-N
XLogP3.22
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.87
LogP ≤ 53.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(hydroxymethyl)-6-[6-methyl-2-(3,7,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxyoxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[6-methyl-2-(3,7,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxyoxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-[6-methyl-2-(3,7,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxyoxane-3,4,5-triol (CID 85193319) is 2-(hydroxymethyl)-6-[6-methyl-2-(3,7,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[6-methyl-2-(3,7,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-[6-methyl-2-(3,7,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxyoxane-3,4,5-triol is CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3=CC(O)C12C.
What is the InChIKey of 2-(hydroxymethyl)-6-[6-methyl-2-(3,7,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxyoxane-3,4,5-triol?
The InChIKey is ARPGURKWJGBPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60O9/c1-19(2)10-9-13-35(7,45-31-30(43)29(42)28(41)22(18-37)44-31)20-11-15-34(6)27(20)21(38)16-24-33(5)14-12-25(39)32(3,4)23(33)17-26(40)36(24,34)8/h10,17,20-22,24-31,37-43H,9,11-16,18H2,1-8H3.
What are the key properties of 2-(hydroxymethyl)-6-[6-methyl-2-(3,7,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxyoxane-3,4,5-triol?
2-(hydroxymethyl)-6-[6-methyl-2-(3,7,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxyoxane-3,4,5-triol has a molecular weight of 636.87 g/mol, XLogP of 3.22, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[6-methyl-2-(3,7,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)hept-5-en-2-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 85193319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).