10-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-(4-ethyl-1,3-dihydroxy-6-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl)ethyl] decanedioate

C49H81NO6 — CID 123838819

About 10-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-(4-ethyl-1,3-dihydroxy-6-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl)ethyl] decanedioate

10-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-(4-ethyl-1,3-dihydroxy-6-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl)ethyl] decanedioate (PubChem CID 123838819) has the molecular formula C49H81NO6 and a molecular weight of 780.19 g/mol. Its IUPAC name is 10-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-(4-ethyl-1,3-dihydroxy-6-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl)ethyl] decanedioate.

Molecular Properties

• Compound Name: 10-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-(4-ethyl-1,3-dihydroxy-6-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl)ethyl] decanedioate
• PubChem CID: 123838819
• Molecular Formula: C49H81NO6
• Molecular Weight: 780.19 g/mol
• Exact Mass: 779.61
• IUPAC Name: 10-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-(4-ethyl-1,3-dihydroxy-6-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl)ethyl] decanedioate
• SMILES: CCC1CC(C)c2c1c(O)n(CCOC(=O)CCCCCCCCC(=O)OC1CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C1)c2O
• InChI: InChI=1S/C49H81NO6/c1-8-35-30-34(5)44-45(35)47(54)50(46(44)53)28-29-55-42(51)18-13-11-9-10-12-14-19-43(52)56-37-24-26-48(6)36(31-37)20-21-38-40-23-22-39(33(4)17-15-16-32(2)3)49(40,7)27-25-41(38)48/h32-41,53-54H,8-31H2,1-7H3
• InChIKey: APHJWAADNGXPOO-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.19
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-(4-ethyl-1,3-dihydroxy-6-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl)ethyl] decanedioate?

The IUPAC name of 10-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-(4-ethyl-1,3-dihydroxy-6-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl)ethyl] decanedioate (CID 123838819) is 10-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-(4-ethyl-1,3-dihydroxy-6-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl)ethyl] decanedioate.

What is the SMILES notation for 10-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-(4-ethyl-1,3-dihydroxy-6-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl)ethyl] decanedioate?

The canonical SMILES for 10-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-(4-ethyl-1,3-dihydroxy-6-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl)ethyl] decanedioate is CCC1CC(C)c2c1c(O)n(CCOC(=O)CCCCCCCCC(=O)OC1CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C1)c2O.

What is the InChIKey of 10-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-(4-ethyl-1,3-dihydroxy-6-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl)ethyl] decanedioate?

The InChIKey is APHJWAADNGXPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H81NO6/c1-8-35-30-34(5)44-45(35)47(54)50(46(44)53)28-29-55-42(51)18-13-11-9-10-12-14-19-43(52)56-37-24-26-48(6)36(31-37)20-21-38-40-23-22-39(33(4)17-15-16-32(2)3)49(40,7)27-25-41(38)48/h32-41,53-54H,8-31H2,1-7H3.

What are the key properties of 10-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-(4-ethyl-1,3-dihydroxy-6-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl)ethyl] decanedioate?

10-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-(4-ethyl-1,3-dihydroxy-6-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl)ethyl] decanedioate has a molecular weight of 780.19 g/mol, XLogP of 12.60, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-O-[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-[2-(4-ethyl-1,3-dihydroxy-6-methyl-5,6-dihydro-4H-cyclopenta[c]pyrrol-2-yl)ethyl] decanedioate is sourced from PubChem (CID 123838819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).