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-methoxyphenyl)urea

C37H37F5N2O4 — CID 70496762

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-methoxyphenyl)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(OC)cc4)cc3)C(F)[C@@]21C
InChIInChI=1S/C37H37F5N2O4/c1-4-37(47)16-15-24-28-29(27-23(30(38)33(28)41)18-25(45)31(39)32(27)40)26(34(42)36(24,37)2)20-9-7-19(8-10-20)6-5-17-43-35(46)44-21-11-13-22(48-3)14-12-21/h7-14,18,24,26,28,30-34,47H,4,15-17H2,1-3H3,(H2,43,44,46)/t24-,26+,28-,30?,31?,32?,33?,34?,36+,37-/m0/s1
InChIKeyJFEJEBUWRATMPL-OUVQMMQRSA-N
MW668.70 g/mol
LogP6.65
Rot. Bonds5

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-methoxyphenyl)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-methoxyphenyl)urea (PubChem CID 70496762) has the molecular formula C37H37F5N2O4 and a molecular weight of 668.70 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-methoxyphenyl)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-methoxyphenyl)urea
PubChem CID70496762
Molecular FormulaC37H37F5N2O4
Molecular Weight668.70 g/mol
Exact Mass668.27
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-methoxyphenyl)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(OC)cc4)cc3)C(F)[C@@]21C
InChIInChI=1S/C37H37F5N2O4/c1-4-37(47)16-15-24-28-29(27-23(30(38)33(28)41)18-25(45)31(39)32(27)40)26(34(42)36(24,37)2)20-9-7-19(8-10-20)6-5-17-43-35(46)44-21-11-13-22(48-3)14-12-21/h7-14,18,24,26,28,30-34,47H,4,15-17H2,1-3H3,(H2,43,44,46)/t24-,26+,28-,30?,31?,32?,33?,34?,36+,37-/m0/s1
InChIKeyJFEJEBUWRATMPL-OUVQMMQRSA-N
XLogP6.65
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.70
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)urea (CID 70496762) 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-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)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(OC)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-methoxyphenyl)urea?
The InChIKey is JFEJEBUWRATMPL-OUVQMMQRSA-N. The full InChI is InChI=1S/C37H37F5N2O4/c1-4-37(47)16-15-24-28-29(27-23(30(38)33(28)41)18-25(45)31(39)32(27)40)26(34(42)36(24,37)2)20-9-7-19(8-10-20)6-5-17-43-35(46)44-21-11-13-22(48-3)14-12-21/h7-14,18,24,26,28,30-34,47H,4,15-17H2,1-3H3,(H2,43,44,46)/t24-,26+,28-,30?,31?,32?,33?,34?,36+,37-/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-methoxyphenyl)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-methoxyphenyl)urea has a molecular weight of 668.70 g/mol, XLogP of 6.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 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-methoxyphenyl)urea is sourced from PubChem (CID 70496762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).