1-O-[15-hydroxy-17-(1-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate

C37H60O7 — CID 163123296

IUPAC1-O-[15-hydroxy-17-(1-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate
SMILESCOC(=O)CC(C)(O)CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)C(O)CC(C(CO)CCC=C(C)C)C1(C)CC3
InChIInChI=1S/C37H60O7/c1-23(2)11-10-12-24(22-38)27-19-29(39)37(8)26-13-14-28-33(3,4)30(44-32(41)21-34(5,42)20-31(40)43-9)16-17-35(28,6)25(26)15-18-36(27,37)7/h11,24,27-30,38-39,42H,10,12-22H2,1-9H3
InChIKeyCHLVGVZUMKSZKD-UHFFFAOYSA-N
MW616.88 g/mol
LogP6.68
Rot. Bonds10

About 1-O-[15-hydroxy-17-(1-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate

1-O-[15-hydroxy-17-(1-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate (PubChem CID 163123296) has the molecular formula C37H60O7 and a molecular weight of 616.88 g/mol. Its IUPAC name is 1-O-[15-hydroxy-17-(1-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate.

Molecular Properties

Compound Name1-O-[15-hydroxy-17-(1-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate
PubChem CID163123296
Molecular FormulaC37H60O7
Molecular Weight616.88 g/mol
Exact Mass616.43
IUPAC Name1-O-[15-hydroxy-17-(1-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate
SMILESCOC(=O)CC(C)(O)CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)C(O)CC(C(CO)CCC=C(C)C)C1(C)CC3
InChIInChI=1S/C37H60O7/c1-23(2)11-10-12-24(22-38)27-19-29(39)37(8)26-13-14-28-33(3,4)30(44-32(41)21-34(5,42)20-31(40)43-9)16-17-35(28,6)25(26)15-18-36(27,37)7/h11,24,27-30,38-39,42H,10,12-22H2,1-9H3
InChIKeyCHLVGVZUMKSZKD-UHFFFAOYSA-N
XLogP6.68
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.88
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O-[15-hydroxy-17-(1-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[15-hydroxy-17-(1-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate?
The IUPAC name of 1-O-[15-hydroxy-17-(1-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate (CID 163123296) is 1-O-[15-hydroxy-17-(1-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate.
What is the SMILES notation for 1-O-[15-hydroxy-17-(1-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate?
The canonical SMILES for 1-O-[15-hydroxy-17-(1-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate is COC(=O)CC(C)(O)CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)C(O)CC(C(CO)CCC=C(C)C)C1(C)CC3.
What is the InChIKey of 1-O-[15-hydroxy-17-(1-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate?
The InChIKey is CHLVGVZUMKSZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60O7/c1-23(2)11-10-12-24(22-38)27-19-29(39)37(8)26-13-14-28-33(3,4)30(44-32(41)21-34(5,42)20-31(40)43-9)16-17-35(28,6)25(26)15-18-36(27,37)7/h11,24,27-30,38-39,42H,10,12-22H2,1-9H3.
What are the key properties of 1-O-[15-hydroxy-17-(1-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate?
1-O-[15-hydroxy-17-(1-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate has a molecular weight of 616.88 g/mol, XLogP of 6.68, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[15-hydroxy-17-(1-hydroxy-6-methylhept-5-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-O-methyl 3-hydroxy-3-methylpentanedioate is sourced from PubChem (CID 163123296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).