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

C36H35F5N2O3 — CID 50898758

IUPAC1-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-phenylurea
SMILESC[C@]12C[C@H](c3ccc(C#CCNC(=O)Nc4ccccc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C36H35F5N2O3/c1-33-21-29(23-11-9-22(10-12-23)6-5-19-42-32(45)43-25-7-3-2-4-8-25)31-27-16-14-26(44)20-24(27)13-15-28(31)30(33)17-18-34(33,46)35(37,38)36(39,40)41/h2-4,7-12,20,28-30,46H,13-19,21H2,1H3,(H2,42,43,45)/t28?,29-,30?,33+,34+/m1/s1
InChIKeyHOIVVGWBSKLWPV-XZCXZHHQSA-N
MW638.68 g/mol
LogP7.69
Rot. Bonds4

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

1-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-phenylurea (PubChem CID 50898758) has the molecular formula C36H35F5N2O3 and a molecular weight of 638.68 g/mol. Its IUPAC name is 1-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-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-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-phenylurea
PubChem CID50898758
Molecular FormulaC36H35F5N2O3
Molecular Weight638.68 g/mol
Exact Mass638.26
IUPAC Name1-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-phenylurea
SMILESC[C@]12C[C@H](c3ccc(C#CCNC(=O)Nc4ccccc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F
InChIInChI=1S/C36H35F5N2O3/c1-33-21-29(23-11-9-22(10-12-23)6-5-19-42-32(45)43-25-7-3-2-4-8-25)31-27-16-14-26(44)20-24(27)13-15-28(31)30(33)17-18-34(33,46)35(37,38)36(39,40)41/h2-4,7-12,20,28-30,46H,13-19,21H2,1H3,(H2,42,43,45)/t28?,29-,30?,33+,34+/m1/s1
InChIKeyHOIVVGWBSKLWPV-XZCXZHHQSA-N
XLogP7.69
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 ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-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-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-phenylurea (CID 50898758) is 1-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-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-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-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-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-phenylurea is C[C@]12C[C@H](c3ccc(C#CCNC(=O)Nc4ccccc4)cc3)C3=C4CCC(=O)C=C4CCC3C1CC[C@@]2(O)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-phenylurea?
The InChIKey is HOIVVGWBSKLWPV-XZCXZHHQSA-N. The full InChI is InChI=1S/C36H35F5N2O3/c1-33-21-29(23-11-9-22(10-12-23)6-5-19-42-32(45)43-25-7-3-2-4-8-25)31-27-16-14-26(44)20-24(27)13-15-28(31)30(33)17-18-34(33,46)35(37,38)36(39,40)41/h2-4,7-12,20,28-30,46H,13-19,21H2,1H3,(H2,42,43,45)/t28?,29-,30?,33+,34+/m1/s1.
What are the key properties of 1-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]prop-2-ynyl]-3-phenylurea?
1-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-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 7.69, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-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 50898758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).