[(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-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]phenoxy]pentanoate

C54H78O6 — CID 101072231

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-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]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-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]phenoxy]pentanoate (PubChem CID 101072231) has the molecular formula C54H78O6 and a molecular weight of 823.21 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] 5-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]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-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]phenoxy]pentanoate
• PubChem CID: 101072231
• Molecular Formula: C54H78O6
• Molecular Weight: 823.21 g/mol
• Exact Mass: 822.58
• 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-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]phenoxy]pentanoate
• SMILES: C=C(C)C(=O)OCCCCCCOc1ccc(-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/C54H78O6/c1-38(2)15-14-16-40(5)48-28-29-49-47-27-22-43-37-46(30-32-53(43,6)50(47)31-33-54(48,49)7)60-51(55)17-10-13-35-58-45-25-20-42(21-26-45)41-18-23-44(24-19-41)57-34-11-8-9-12-36-59-52(56)39(3)4/h18-26,38,40,46-50H,3,8-17,27-37H2,1-2,4-7H3/t40-,46+,47+,48-,49+,50+,53+,54-/m1/s1
• InChIKey: PVWQKVIASHIESK-WGXJQSKKSA-N
• XLogP: 13.91
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.21
LogP ≤ 5	13.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]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-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]phenoxy]pentanoate (CID 101072231) 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-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]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-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]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-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]phenoxy]pentanoate is C=C(C)C(=O)OCCCCCCOc1ccc(-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-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]phenoxy]pentanoate?

The InChIKey is PVWQKVIASHIESK-WGXJQSKKSA-N. The full InChI is InChI=1S/C54H78O6/c1-38(2)15-14-16-40(5)48-28-29-49-47-27-22-43-37-46(30-32-53(43,6)50(47)31-33-54(48,49)7)60-51(55)17-10-13-35-58-45-25-20-42(21-26-45)41-18-23-44(24-19-41)57-34-11-8-9-12-36-59-52(56)39(3)4/h18-26,38,40,46-50H,3,8-17,27-37H2,1-2,4-7H3/t40-,46+,47+,48-,49+,50+,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] 5-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]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-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]phenoxy]pentanoate has a molecular weight of 823.21 g/mol, XLogP of 13.91, 22 rotatable bonds, 0 hydrogen bond donors, and 6 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-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]phenoxy]pentanoate is sourced from PubChem (CID 101072231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).