[(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-heptoxyphenyl)ethynyl]phenyl]hexanoate

C54H78O3 — CID 101193084

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-heptoxyphenyl)ethynyl]phenyl]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-heptoxyphenyl)ethynyl]phenyl]hexanoate (PubChem CID 101193084) has the molecular formula C54H78O3 and a molecular weight of 775.21 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-heptoxyphenyl)ethynyl]phenyl]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-heptoxyphenyl)ethynyl]phenyl]hexanoate
• PubChem CID: 101193084
• Molecular Formula: C54H78O3
• Molecular Weight: 775.21 g/mol
• Exact Mass: 774.60
• 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-heptoxyphenyl)ethynyl]phenyl]hexanoate
• SMILES: CCCCCCCOc1ccc(C#Cc2ccc(CCCCCC(=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/C54H78O3/c1-7-8-9-10-14-38-56-46-29-26-44(27-30-46)25-24-43-22-20-42(21-23-43)18-12-11-13-19-52(55)57-47-34-36-53(5)45(39-47)28-31-48-50-33-32-49(41(4)17-15-16-40(2)3)54(50,6)37-35-51(48)53/h20-23,26-30,40-41,47-51H,7-19,31-39H2,1-6H3/t41-,47+,48+,49-,50+,51+,53+,54-/m1/s1
• InChIKey: UHJOEDLKVTXIRB-HAZRFDGUSA-N
• XLogP: 14.49
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.21
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-heptoxyphenyl)ethynyl]phenyl]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-heptoxyphenyl)ethynyl]phenyl]hexanoate (CID 101193084) 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-heptoxyphenyl)ethynyl]phenyl]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-heptoxyphenyl)ethynyl]phenyl]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-heptoxyphenyl)ethynyl]phenyl]hexanoate is CCCCCCCOc1ccc(C#Cc2ccc(CCCCCC(=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-heptoxyphenyl)ethynyl]phenyl]hexanoate?

The InChIKey is UHJOEDLKVTXIRB-HAZRFDGUSA-N. The full InChI is InChI=1S/C54H78O3/c1-7-8-9-10-14-38-56-46-29-26-44(27-30-46)25-24-43-22-20-42(21-23-43)18-12-11-13-19-52(55)57-47-34-36-53(5)45(39-47)28-31-48-50-33-32-49(41(4)17-15-16-40(2)3)54(50,6)37-35-51(48)53/h20-23,26-30,40-41,47-51H,7-19,31-39H2,1-6H3/t41-,47+,48+,49-,50+,51+,53+,54-/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-heptoxyphenyl)ethynyl]phenyl]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-heptoxyphenyl)ethynyl]phenyl]hexanoate has a molecular weight of 775.21 g/mol, XLogP of 14.49, 19 rotatable bonds, 0 hydrogen bond donors, and 3 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-heptoxyphenyl)ethynyl]phenyl]hexanoate is sourced from PubChem (CID 101193084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).