[4-[19-bromo-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl] [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate

C73H79BrF4O5 — CID 58283018

About [4-[19-bromo-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl] [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate

[4-[19-bromo-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl] [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate (PubChem CID 58283018) has the molecular formula C73H79BrF4O5 and a molecular weight of 1192.33 g/mol. Its IUPAC name is [4-[19-bromo-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl] [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate.

Molecular Properties

• Compound Name: [4-[19-bromo-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl] [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
• PubChem CID: 58283018
• Molecular Formula: C73H79BrF4O5
• Molecular Weight: 1192.33 g/mol
• Exact Mass: 1190.50
• IUPAC Name: [4-[19-bromo-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl] [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
• SMILES: CCCCOc1ccc(C2(c3ccc(F)cc3)C=Cc3c4c(c5ccc(C(F)(F)F)cc5c3O2)-c2cc(-c3ccc(OC(=O)OC5CCC6(C)C(C=CC7C6CCC6(C)C(C(C)CCCC(C)C)CCC76)C5)cc3)cc(Br)c2C4(C)C)cc1
• InChI: InChI=1S/C73H79BrF4O5/c1-9-10-38-80-52-26-18-48(19-27-52)72(47-16-22-51(75)23-17-47)37-33-57-66-64(55-28-21-50(73(76,77)78)42-58(55)67(57)83-72)59-39-46(40-63(74)65(59)69(66,5)6)45-14-24-53(25-15-45)81-68(79)82-54-32-35-70(7)49(41-54)20-29-56-61-31-30-60(44(4)13-11-12-43(2)3)71(61,8)36-34-62(56)70/h14-29,33,37,39-40,42-44,49,54,56,60-62H,9-13,30-32,34-36,38,41H2,1-8H3
• InChIKey: MLDWHISRPXEPQT-UHFFFAOYSA-N
• XLogP: 21.04
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1192.33
LogP ≤ 5	21.04
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': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[19-bromo-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl] [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate?

The IUPAC name of [4-[19-bromo-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl] [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate (CID 58283018) is [4-[19-bromo-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl] [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate.

What is the SMILES notation for [4-[19-bromo-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl] [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate?

The canonical SMILES for [4-[19-bromo-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl] [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate is CCCCOc1ccc(C2(c3ccc(F)cc3)C=Cc3c4c(c5ccc(C(F)(F)F)cc5c3O2)-c2cc(-c3ccc(OC(=O)OC5CCC6(C)C(C=CC7C6CCC6(C)C(C(C)CCCC(C)C)CCC76)C5)cc3)cc(Br)c2C4(C)C)cc1.

What is the InChIKey of [4-[19-bromo-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl] [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate?

The InChIKey is MLDWHISRPXEPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H79BrF4O5/c1-9-10-38-80-52-26-18-48(19-27-52)72(47-16-22-51(75)23-17-47)37-33-57-66-64(55-28-21-50(73(76,77)78)42-58(55)67(57)83-72)59-39-46(40-63(74)65(59)69(66,5)6)45-14-24-53(25-15-45)81-68(79)82-54-32-35-70(7)49(41-54)20-29-56-61-31-30-60(44(4)13-11-12-43(2)3)71(61,8)36-34-62(56)70/h14-29,33,37,39-40,42-44,49,54,56,60-62H,9-13,30-32,34-36,38,41H2,1-8H3.

What are the key properties of [4-[19-bromo-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl] [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate?

[4-[19-bromo-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl] [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate has a molecular weight of 1192.33 g/mol, XLogP of 21.04, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[19-bromo-5-(4-butoxyphenyl)-5-(4-fluorophenyl)-21,21-dimethyl-10-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-17-yl]phenyl] [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate is sourced from PubChem (CID 58283018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).