1-[3-[4-[(8S,11R,13S,14S,17S)-17-ethyl-1,2,6,7,12-pentafluoro-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-(4-fluorophenyl)urea

C36H34F6N2O3 — CID 88710034

IUPAC1-[3-[4-[(8S,11R,13S,14S,17S)-17-ethyl-1,2,6,7,12-pentafluoro-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-(4-fluorophenyl)urea
SMILESCC[C@]1(O)CC[C@H]2[C@H]3C(=C4C(=CC(=O)C(F)C4F)C(F)C3F)[C@@H](c3ccc(C#CCNC(=O)Nc4ccc(F)cc4)cc3)C(F)[C@@]21C
InChIInChI=1S/C36H34F6N2O3/c1-3-36(47)15-14-23-27-28(26-22(29(38)32(27)41)17-24(45)30(39)31(26)40)25(33(42)35(23,36)2)19-8-6-18(7-9-19)5-4-16-43-34(46)44-21-12-10-20(37)11-13-21/h6-13,17,23,25,27,29-33,47H,3,14-16H2,1-2H3,(H2,43,44,46)/t23-,25+,27-,29?,30?,31?,32?,33?,35+,36-/m0/s1
InChIKeyMPZAYDXSOIKYHM-BCJRBRHLSA-N
MW656.67 g/mol
LogP6.78
Rot. Bonds4

About 1-[3-[4-[(8S,11R,13S,14S,17S)-17-ethyl-1,2,6,7,12-pentafluoro-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-(4-fluorophenyl)urea

1-[3-[4-[(8S,11R,13S,14S,17S)-17-ethyl-1,2,6,7,12-pentafluoro-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-(4-fluorophenyl)urea (PubChem CID 88710034) has the molecular formula C36H34F6N2O3 and a molecular weight of 656.67 g/mol. Its IUPAC name is 1-[3-[4-[(8S,11R,13S,14S,17S)-17-ethyl-1,2,6,7,12-pentafluoro-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-[4-[(8S,11R,13S,14S,17S)-17-ethyl-1,2,6,7,12-pentafluoro-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-(4-fluorophenyl)urea
PubChem CID88710034
Molecular FormulaC36H34F6N2O3
Molecular Weight656.67 g/mol
Exact Mass656.25
IUPAC Name1-[3-[4-[(8S,11R,13S,14S,17S)-17-ethyl-1,2,6,7,12-pentafluoro-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-(4-fluorophenyl)urea
SMILESCC[C@]1(O)CC[C@H]2[C@H]3C(=C4C(=CC(=O)C(F)C4F)C(F)C3F)[C@@H](c3ccc(C#CCNC(=O)Nc4ccc(F)cc4)cc3)C(F)[C@@]21C
InChIInChI=1S/C36H34F6N2O3/c1-3-36(47)15-14-23-27-28(26-22(29(38)32(27)41)17-24(45)30(39)31(26)40)25(33(42)35(23,36)2)19-8-6-18(7-9-19)5-4-16-43-34(46)44-21-12-10-20(37)11-13-21/h6-13,17,23,25,27,29-33,47H,3,14-16H2,1-2H3,(H2,43,44,46)/t23-,25+,27-,29?,30?,31?,32?,33?,35+,36-/m0/s1
InChIKeyMPZAYDXSOIKYHM-BCJRBRHLSA-N
XLogP6.78
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.67
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[3-[4-[(8S,11R,13S,14S,17S)-17-ethyl-1,2,6,7,12-pentafluoro-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-(4-fluorophenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(8S,11R,13S,14S,17S)-17-ethyl-1,2,6,7,12-pentafluoro-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[3-[4-[(8S,11R,13S,14S,17S)-17-ethyl-1,2,6,7,12-pentafluoro-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-(4-fluorophenyl)urea (CID 88710034) is 1-[3-[4-[(8S,11R,13S,14S,17S)-17-ethyl-1,2,6,7,12-pentafluoro-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3-[4-[(8S,11R,13S,14S,17S)-17-ethyl-1,2,6,7,12-pentafluoro-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3-[4-[(8S,11R,13S,14S,17S)-17-ethyl-1,2,6,7,12-pentafluoro-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-(4-fluorophenyl)urea is CC[C@]1(O)CC[C@H]2[C@H]3C(=C4C(=CC(=O)C(F)C4F)C(F)C3F)[C@@H](c3ccc(C#CCNC(=O)Nc4ccc(F)cc4)cc3)C(F)[C@@]21C.
What is the InChIKey of 1-[3-[4-[(8S,11R,13S,14S,17S)-17-ethyl-1,2,6,7,12-pentafluoro-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-(4-fluorophenyl)urea?
The InChIKey is MPZAYDXSOIKYHM-BCJRBRHLSA-N. The full InChI is InChI=1S/C36H34F6N2O3/c1-3-36(47)15-14-23-27-28(26-22(29(38)32(27)41)17-24(45)30(39)31(26)40)25(33(42)35(23,36)2)19-8-6-18(7-9-19)5-4-16-43-34(46)44-21-12-10-20(37)11-13-21/h6-13,17,23,25,27,29-33,47H,3,14-16H2,1-2H3,(H2,43,44,46)/t23-,25+,27-,29?,30?,31?,32?,33?,35+,36-/m0/s1.
What are the key properties of 1-[3-[4-[(8S,11R,13S,14S,17S)-17-ethyl-1,2,6,7,12-pentafluoro-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-(4-fluorophenyl)urea?
1-[3-[4-[(8S,11R,13S,14S,17S)-17-ethyl-1,2,6,7,12-pentafluoro-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-(4-fluorophenyl)urea has a molecular weight of 656.67 g/mol, XLogP of 6.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(8S,11R,13S,14S,17S)-17-ethyl-1,2,6,7,12-pentafluoro-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 88710034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).