[(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] 8-[4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]phenoxy]octanoate

C60H90O5 — CID 102322699

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] 8-[4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]phenoxy]octanoate

[(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] 8-[4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]phenoxy]octanoate (PubChem CID 102322699) has the molecular formula C60H90O5 and a molecular weight of 891.37 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] 8-[4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]phenoxy]octanoate.

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] 8-[4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]phenoxy]octanoate
• PubChem CID: 102322699
• Molecular Formula: C60H90O5
• Molecular Weight: 891.37 g/mol
• Exact Mass: 890.68
• 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] 8-[4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]phenoxy]octanoate
• SMILES: CCCCCCCCCCOc1ccc(/C=C/C(=O)c2ccc(OCCCCCCCC(=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/C60H90O5/c1-7-8-9-10-11-12-15-18-42-63-50-30-24-47(25-31-50)26-37-57(61)48-27-32-51(33-28-48)64-43-19-16-13-14-17-23-58(62)65-52-38-40-59(5)49(44-52)29-34-53-55-36-35-54(46(4)22-20-21-45(2)3)60(55,6)41-39-56(53)59/h24-33,37,45-46,52-56H,7-23,34-36,38-44H2,1-6H3/b37-26+/t46-,52+,53+,54-,55+,56+,59+,60-/m1/s1
• InChIKey: CLWHMOOSWLPNJA-OAKCRFRMSA-N
• XLogP: 16.77
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 28
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.37
LogP ≤ 5	16.77
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] 8-[4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]phenoxy]octanoate?

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] 8-[4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]phenoxy]octanoate (CID 102322699) 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] 8-[4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]phenoxy]octanoate.

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] 8-[4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]phenoxy]octanoate?

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] 8-[4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]phenoxy]octanoate is CCCCCCCCCCOc1ccc(/C=C/C(=O)c2ccc(OCCCCCCCC(=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] 8-[4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]phenoxy]octanoate?

The InChIKey is CLWHMOOSWLPNJA-OAKCRFRMSA-N. The full InChI is InChI=1S/C60H90O5/c1-7-8-9-10-11-12-15-18-42-63-50-30-24-47(25-31-50)26-37-57(61)48-27-32-51(33-28-48)64-43-19-16-13-14-17-23-58(62)65-52-38-40-59(5)49(44-52)29-34-53-55-36-35-54(46(4)22-20-21-45(2)3)60(55,6)41-39-56(53)59/h24-33,37,45-46,52-56H,7-23,34-36,38-44H2,1-6H3/b37-26+/t46-,52+,53+,54-,55+,56+,59+,60-/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] 8-[4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]phenoxy]octanoate?

[(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] 8-[4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]phenoxy]octanoate has a molecular weight of 891.37 g/mol, XLogP of 16.77, 28 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] 8-[4-[(E)-3-(4-decoxyphenyl)prop-2-enoyl]phenoxy]octanoate is sourced from PubChem (CID 102322699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).