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-phenylurea

C36H35F5N2O3 — CID 70495702

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-phenylurea
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)Nc4ccccc4)cc3)C(F)[C@@]21C
InChIInChI=1S/C36H35F5N2O3/c1-3-36(46)16-15-23-27-28(26-22(29(37)32(27)40)18-24(44)30(38)31(26)39)25(33(41)35(23,36)2)20-13-11-19(12-14-20)8-7-17-42-34(45)43-21-9-5-4-6-10-21/h4-6,9-14,18,23,25,27,29-33,46H,3,15-17H2,1-2H3,(H2,42,43,45)/t23-,25+,27-,29?,30?,31?,32?,33?,35+,36-/m0/s1
InChIKeyBONAZFQRQXBJAC-BCJRBRHLSA-N
MW638.68 g/mol
LogP6.64
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-phenylurea

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-phenylurea (PubChem CID 70495702) has the molecular formula C36H35F5N2O3 and a molecular weight of 638.68 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-phenylurea.

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-phenylurea
PubChem CID70495702
Molecular FormulaC36H35F5N2O3
Molecular Weight638.68 g/mol
Exact Mass638.26
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-phenylurea
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)Nc4ccccc4)cc3)C(F)[C@@]21C
InChIInChI=1S/C36H35F5N2O3/c1-3-36(46)16-15-23-27-28(26-22(29(37)32(27)40)18-24(44)30(38)31(26)39)25(33(41)35(23,36)2)20-13-11-19(12-14-20)8-7-17-42-34(45)43-21-9-5-4-6-10-21/h4-6,9-14,18,23,25,27,29-33,46H,3,15-17H2,1-2H3,(H2,42,43,45)/t23-,25+,27-,29?,30?,31?,32?,33?,35+,36-/m0/s1
InChIKeyBONAZFQRQXBJAC-BCJRBRHLSA-N
XLogP6.64
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.68
LogP ≤ 56.64
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-phenylurea 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-phenylurea?
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-phenylurea (CID 70495702) 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-phenylurea.
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-phenylurea?
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-phenylurea 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)Nc4ccccc4)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-phenylurea?
The InChIKey is BONAZFQRQXBJAC-BCJRBRHLSA-N. The full InChI is InChI=1S/C36H35F5N2O3/c1-3-36(46)16-15-23-27-28(26-22(29(37)32(27)40)18-24(44)30(38)31(26)39)25(33(41)35(23,36)2)20-13-11-19(12-14-20)8-7-17-42-34(45)43-21-9-5-4-6-10-21/h4-6,9-14,18,23,25,27,29-33,46H,3,15-17H2,1-2H3,(H2,42,43,45)/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-phenylurea?
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-phenylurea has a molecular weight of 638.68 g/mol, XLogP of 6.64, 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-phenylurea is sourced from PubChem (CID 70495702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).