[(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-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]phenoxy]pentanoate

C59H88O5 — CID 102178456

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-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]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-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]phenoxy]pentanoate (PubChem CID 102178456) has the molecular formula C59H88O5 and a molecular weight of 877.35 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-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]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-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]phenoxy]pentanoate
• PubChem CID: 102178456
• Molecular Formula: C59H88O5
• Molecular Weight: 877.35 g/mol
• Exact Mass: 876.66
• 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-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]phenoxy]pentanoate
• SMILES: CCCCCCCCCCCCOc1ccc(/C=C/C(=O)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/C59H88O5/c1-7-8-9-10-11-12-13-14-15-17-41-62-49-29-23-46(24-30-49)25-36-56(60)47-26-31-50(32-27-47)63-42-18-16-22-57(61)64-51-37-39-58(5)48(43-51)28-33-52-54-35-34-53(45(4)21-19-20-44(2)3)59(54,6)40-38-55(52)58/h23-32,36,44-45,51-55H,7-22,33-35,37-43H2,1-6H3/b36-25+/t45-,51+,52+,53-,54+,55+,58+,59-/m1/s1
• InChIKey: MYJIKBZVTKXPEO-VGULIITLSA-N
• XLogP: 16.38
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 27
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.35
LogP ≤ 5	16.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]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-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]phenoxy]pentanoate (CID 102178456) 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-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]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-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]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-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]phenoxy]pentanoate is CCCCCCCCCCCCOc1ccc(/C=C/C(=O)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-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]phenoxy]pentanoate?

The InChIKey is MYJIKBZVTKXPEO-VGULIITLSA-N. The full InChI is InChI=1S/C59H88O5/c1-7-8-9-10-11-12-13-14-15-17-41-62-49-29-23-46(24-30-49)25-36-56(60)47-26-31-50(32-27-47)63-42-18-16-22-57(61)64-51-37-39-58(5)48(43-51)28-33-52-54-35-34-53(45(4)21-19-20-44(2)3)59(54,6)40-38-55(52)58/h23-32,36,44-45,51-55H,7-22,33-35,37-43H2,1-6H3/b36-25+/t45-,51+,52+,53-,54+,55+,58+,59-/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-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]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-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]phenoxy]pentanoate has a molecular weight of 877.35 g/mol, XLogP of 16.38, 27 rotatable bonds, 0 hydrogen bond donors, and 5 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-[(E)-3-(4-dodecoxyphenyl)prop-2-enoyl]phenoxy]pentanoate is sourced from PubChem (CID 102178456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).