[4-[4-[[(8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]benzoyl]oxyphenyl] 4-ethoxybenzoate

C50H62O8 — CID 59678025

About [4-[4-[[(8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]benzoyl]oxyphenyl] 4-ethoxybenzoate

[4-[4-[[(8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]benzoyl]oxyphenyl] 4-ethoxybenzoate (PubChem CID 59678025) has the molecular formula C50H62O8 and a molecular weight of 791.04 g/mol. Its IUPAC name is [4-[4-[[(8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]benzoyl]oxyphenyl] 4-ethoxybenzoate.

Molecular Properties

• Compound Name: [4-[4-[[(8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]benzoyl]oxyphenyl] 4-ethoxybenzoate
• PubChem CID: 59678025
• Molecular Formula: C50H62O8
• Molecular Weight: 791.04 g/mol
• Exact Mass: 790.44
• IUPAC Name: [4-[4-[[(8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]benzoyl]oxyphenyl] 4-ethoxybenzoate
• SMILES: CCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)OC4CC[C@]5(C)C(C=C[C@@H]6[C@H]7CC[C@@H](C(C)CCCC(C)C)[C@]7(C)CC[C@H]65)C4)cc3)cc2)cc1
• InChI: InChI=1S/C50H62O8/c1-7-54-37-16-11-34(12-17-37)46(51)55-38-20-22-39(23-21-38)56-47(52)35-13-18-40(19-14-35)57-48(53)58-41-27-29-49(5)36(31-41)15-24-42-44-26-25-43(33(4)10-8-9-32(2)3)50(44,6)30-28-45(42)49/h11-24,32-33,36,41-45H,7-10,25-31H2,1-6H3/t33?,36?,41?,42-,43+,44-,45-,49-,50+/m1/s1
• InChIKey: PDSTUFBBEHAMAS-ZQBNPRGPSA-N
• XLogP: 12.31
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.04
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]benzoyl]oxyphenyl] 4-ethoxybenzoate?

The IUPAC name of [4-[4-[[(8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]benzoyl]oxyphenyl] 4-ethoxybenzoate (CID 59678025) is [4-[4-[[(8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]benzoyl]oxyphenyl] 4-ethoxybenzoate.

What is the SMILES notation for [4-[4-[[(8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]benzoyl]oxyphenyl] 4-ethoxybenzoate?

The canonical SMILES for [4-[4-[[(8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]benzoyl]oxyphenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)OC4CC[C@]5(C)C(C=C[C@@H]6[C@H]7CC[C@@H](C(C)CCCC(C)C)[C@]7(C)CC[C@H]65)C4)cc3)cc2)cc1.

What is the InChIKey of [4-[4-[[(8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]benzoyl]oxyphenyl] 4-ethoxybenzoate?

The InChIKey is PDSTUFBBEHAMAS-ZQBNPRGPSA-N. The full InChI is InChI=1S/C50H62O8/c1-7-54-37-16-11-34(12-17-37)46(51)55-38-20-22-39(23-21-38)56-47(52)35-13-18-40(19-14-35)57-48(53)58-41-27-29-49(5)36(31-41)15-24-42-44-26-25-43(33(4)10-8-9-32(2)3)50(44,6)30-28-45(42)49/h11-24,32-33,36,41-45H,7-10,25-31H2,1-6H3/t33?,36?,41?,42-,43+,44-,45-,49-,50+/m1/s1.

What are the key properties of [4-[4-[[(8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]benzoyl]oxyphenyl] 4-ethoxybenzoate?

[4-[4-[[(8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]benzoyl]oxyphenyl] 4-ethoxybenzoate has a molecular weight of 791.04 g/mol, XLogP of 12.31, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[[(8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxy]benzoyl]oxyphenyl] 4-ethoxybenzoate is sourced from PubChem (CID 59678025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).