[(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-butoxyphenyl)phenoxy]pentanoate

C48H70O4 — CID 101109924

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-butoxyphenyl)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-butoxyphenyl)phenoxy]pentanoate (PubChem CID 101109924) has the molecular formula C48H70O4 and a molecular weight of 711.08 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-butoxyphenyl)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-butoxyphenyl)phenoxy]pentanoate
• PubChem CID: 101109924
• Molecular Formula: C48H70O4
• Molecular Weight: 711.08 g/mol
• Exact Mass: 710.53
• 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-butoxyphenyl)phenoxy]pentanoate
• SMILES: CCCCOc1ccc(-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/C48H70O4/c1-7-8-31-50-39-20-15-36(16-21-39)37-17-22-40(23-18-37)51-32-10-9-14-46(49)52-41-27-29-47(5)38(33-41)19-24-42-44-26-25-43(35(4)13-11-12-34(2)3)48(44,6)30-28-45(42)47/h15-23,34-35,41-45H,7-14,24-33H2,1-6H3/t35-,41+,42+,43-,44+,45+,47+,48-/m1/s1
• InChIKey: KPFGHOIOJGEEHL-AYVHRLGNSA-N
• XLogP: 13.03
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.08
LogP ≤ 5	13.03
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-butoxyphenyl)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-butoxyphenyl)phenoxy]pentanoate (CID 101109924) 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-butoxyphenyl)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-butoxyphenyl)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-butoxyphenyl)phenoxy]pentanoate is CCCCOc1ccc(-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-butoxyphenyl)phenoxy]pentanoate?

The InChIKey is KPFGHOIOJGEEHL-AYVHRLGNSA-N. The full InChI is InChI=1S/C48H70O4/c1-7-8-31-50-39-20-15-36(16-21-39)37-17-22-40(23-18-37)51-32-10-9-14-46(49)52-41-27-29-47(5)38(33-41)19-24-42-44-26-25-43(35(4)13-11-12-34(2)3)48(44,6)30-28-45(42)47/h15-23,34-35,41-45H,7-14,24-33H2,1-6H3/t35-,41+,42+,43-,44+,45+,47+,48-/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-butoxyphenyl)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-butoxyphenyl)phenoxy]pentanoate has a molecular weight of 711.08 g/mol, XLogP of 13.03, 17 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-butoxyphenyl)phenoxy]pentanoate is sourced from PubChem (CID 101109924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).