[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[4-(4-octoxyphenyl)phenoxy]pentanoate

C52H78O4 — CID 101111523

About [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[4-(4-octoxyphenyl)phenoxy]pentanoate

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[4-(4-octoxyphenyl)phenoxy]pentanoate (PubChem CID 101111523) has the molecular formula C52H78O4 and a molecular weight of 767.19 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[4-(4-octoxyphenyl)phenoxy]pentanoate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[4-(4-octoxyphenyl)phenoxy]pentanoate
• PubChem CID: 101111523
• Molecular Formula: C52H78O4
• Molecular Weight: 767.19 g/mol
• Exact Mass: 766.59
• IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[4-(4-octoxyphenyl)phenoxy]pentanoate
• SMILES: CCCCCCCCOc1ccc(-c2ccc(OCCCCC(=O)O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)cc2)cc1
• InChI: InChI=1S/C52H78O4/c1-7-8-9-10-11-13-35-54-43-24-19-40(20-25-43)41-21-26-44(27-22-41)55-36-14-12-18-50(53)56-45-31-33-51(5)42(37-45)23-28-46-48-30-29-47(39(4)17-15-16-38(2)3)52(48,6)34-32-49(46)51/h19-27,38-39,45-49H,7-18,28-37H2,1-6H3/t39-,45+,46+,47-,48+,49+,51+,52-/m1/s1
• InChIKey: VKDKZVXWPXAYDE-FDRJGKCGSA-N
• XLogP: 14.60
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.19
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[4-(4-octoxyphenyl)phenoxy]pentanoate?

The IUPAC name of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[4-(4-octoxyphenyl)phenoxy]pentanoate (CID 101111523) is [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[4-(4-octoxyphenyl)phenoxy]pentanoate.

What is the SMILES notation for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[4-(4-octoxyphenyl)phenoxy]pentanoate?

The canonical SMILES for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[4-(4-octoxyphenyl)phenoxy]pentanoate is CCCCCCCCOc1ccc(-c2ccc(OCCCCC(=O)O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6CC[C@H]([C@H](C)CCCC(C)C)[C@@]6(C)CC[C@@H]54)C3)cc2)cc1.

What is the InChIKey of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[4-(4-octoxyphenyl)phenoxy]pentanoate?

The InChIKey is VKDKZVXWPXAYDE-FDRJGKCGSA-N. The full InChI is InChI=1S/C52H78O4/c1-7-8-9-10-11-13-35-54-43-24-19-40(20-25-43)41-21-26-44(27-22-41)55-36-14-12-18-50(53)56-45-31-33-51(5)42(37-45)23-28-46-48-30-29-47(39(4)17-15-16-38(2)3)52(48,6)34-32-49(46)51/h19-27,38-39,45-49H,7-18,28-37H2,1-6H3/t39-,45+,46+,47-,48+,49+,51+,52-/m1/s1.

What are the key properties of [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[4-(4-octoxyphenyl)phenoxy]pentanoate?

[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[4-(4-octoxyphenyl)phenoxy]pentanoate has a molecular weight of 767.19 g/mol, XLogP of 14.60, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[4-(4-octoxyphenyl)phenoxy]pentanoate is sourced from PubChem (CID 101111523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).