1-ethyl-3-[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]urea

C32H35F5N2O3 — CID 50898675

IUPAC1-ethyl-3-[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]urea
SMILESCCNC(=O)NCC#Cc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C32H35F5N2O3/c1-3-38-28(41)39-16-4-5-19-6-8-20(9-7-19)25-18-29(2)26(14-15-30(29,42)31(33,34)32(35,36)37)24-12-10-21-17-22(40)11-13-23(21)27(24)25/h6-9,17,24-26,42H,3,10-16,18H2,1-2H3,(H2,38,39,41)/t24?,25-,26?,29+,30+/m1/s1
InChIKeyDYWNNSMFEFAIET-TWUFZMSNSA-N
MW590.63 g/mol
LogP6.19
Rot. Bonds4

About 1-ethyl-3-[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]urea

1-ethyl-3-[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]urea (PubChem CID 50898675) has the molecular formula C32H35F5N2O3 and a molecular weight of 590.63 g/mol. Its IUPAC name is 1-ethyl-3-[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]urea.

Molecular Properties

Compound Name1-ethyl-3-[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]urea
PubChem CID50898675
Molecular FormulaC32H35F5N2O3
Molecular Weight590.63 g/mol
Exact Mass590.26
IUPAC Name1-ethyl-3-[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]urea
SMILESCCNC(=O)NCC#Cc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C32H35F5N2O3/c1-3-38-28(41)39-16-4-5-19-6-8-20(9-7-19)25-18-29(2)26(14-15-30(29,42)31(33,34)32(35,36)37)24-12-10-21-17-22(40)11-13-23(21)27(24)25/h6-9,17,24-26,42H,3,10-16,18H2,1-2H3,(H2,38,39,41)/t24?,25-,26?,29+,30+/m1/s1
InChIKeyDYWNNSMFEFAIET-TWUFZMSNSA-N
XLogP6.19
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.63
LogP ≤ 56.19
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-ethyl-3-[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]urea?
The IUPAC name of 1-ethyl-3-[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]urea (CID 50898675) is 1-ethyl-3-[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]urea.
What is the SMILES notation for 1-ethyl-3-[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]urea?
The canonical SMILES for 1-ethyl-3-[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]urea is CCNC(=O)NCC#Cc1ccc([C@H]2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C(F)(F)F)C3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of 1-ethyl-3-[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]urea?
The InChIKey is DYWNNSMFEFAIET-TWUFZMSNSA-N. The full InChI is InChI=1S/C32H35F5N2O3/c1-3-38-28(41)39-16-4-5-19-6-8-20(9-7-19)25-18-29(2)26(14-15-30(29,42)31(33,34)32(35,36)37)24-12-10-21-17-22(40)11-13-23(21)27(24)25/h6-9,17,24-26,42H,3,10-16,18H2,1-2H3,(H2,38,39,41)/t24?,25-,26?,29+,30+/m1/s1.
What are the key properties of 1-ethyl-3-[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]urea?
1-ethyl-3-[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]urea has a molecular weight of 590.63 g/mol, XLogP of 6.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[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]urea is sourced from PubChem (CID 50898675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).