[(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] 6-[4-[2-(4-hexoxyphenyl)ethynyl]phenoxy]hexanoate

C53H76O4 — CID 102305353

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] 6-[4-[2-(4-hexoxyphenyl)ethynyl]phenoxy]hexanoate

[(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] 6-[4-[2-(4-hexoxyphenyl)ethynyl]phenoxy]hexanoate (PubChem CID 102305353) has the molecular formula C53H76O4 and a molecular weight of 777.19 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] 6-[4-[2-(4-hexoxyphenyl)ethynyl]phenoxy]hexanoate.

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] 6-[4-[2-(4-hexoxyphenyl)ethynyl]phenoxy]hexanoate
• PubChem CID: 102305353
• Molecular Formula: C53H76O4
• Molecular Weight: 777.19 g/mol
• Exact Mass: 776.57
• 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] 6-[4-[2-(4-hexoxyphenyl)ethynyl]phenoxy]hexanoate
• SMILES: CCCCCCOc1ccc(C#Cc2ccc(OCCCCCC(=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/C53H76O4/c1-7-8-9-12-36-55-44-25-20-41(21-26-44)18-19-42-22-27-45(28-23-42)56-37-13-10-11-17-51(54)57-46-32-34-52(5)43(38-46)24-29-47-49-31-30-48(40(4)16-14-15-39(2)3)53(49,6)35-33-50(47)52/h20-28,39-40,46-50H,7-17,29-38H2,1-6H3/t40-,46+,47+,48-,49+,50+,52+,53-/m1/s1
• InChIKey: MGCVDDRVWFZXPR-ZGQSJDRJSA-N
• XLogP: 13.94
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.19
LogP ≤ 5	13.94
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'}, {'alert_name': 'triple_bond', '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] 6-[4-[2-(4-hexoxyphenyl)ethynyl]phenoxy]hexanoate?

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] 6-[4-[2-(4-hexoxyphenyl)ethynyl]phenoxy]hexanoate (CID 102305353) 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] 6-[4-[2-(4-hexoxyphenyl)ethynyl]phenoxy]hexanoate.

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] 6-[4-[2-(4-hexoxyphenyl)ethynyl]phenoxy]hexanoate?

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] 6-[4-[2-(4-hexoxyphenyl)ethynyl]phenoxy]hexanoate is CCCCCCOc1ccc(C#Cc2ccc(OCCCCCC(=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] 6-[4-[2-(4-hexoxyphenyl)ethynyl]phenoxy]hexanoate?

The InChIKey is MGCVDDRVWFZXPR-ZGQSJDRJSA-N. The full InChI is InChI=1S/C53H76O4/c1-7-8-9-12-36-55-44-25-20-41(21-26-44)18-19-42-22-27-45(28-23-42)56-37-13-10-11-17-51(54)57-46-32-34-52(5)43(38-46)24-29-47-49-31-30-48(40(4)16-14-15-39(2)3)53(49,6)35-33-50(47)52/h20-28,39-40,46-50H,7-17,29-38H2,1-6H3/t40-,46+,47+,48-,49+,50+,52+,53-/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] 6-[4-[2-(4-hexoxyphenyl)ethynyl]phenoxy]hexanoate?

[(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] 6-[4-[2-(4-hexoxyphenyl)ethynyl]phenoxy]hexanoate has a molecular weight of 777.19 g/mol, XLogP of 13.94, 19 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] 6-[4-[2-(4-hexoxyphenyl)ethynyl]phenoxy]hexanoate is sourced from PubChem (CID 102305353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).