1-[[4-[(8S,11R,13S,14S,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]methyl]-3-(4-methoxyphenyl)urea

C35H37F5N2O4 — CID 88994970

IUPAC1-[[4-[(8S,11R,13S,14S,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]methyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCc2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)cc1
InChIInChI=1S/C35H37F5N2O4/c1-32-18-28(21-5-3-20(4-6-21)19-41-31(44)42-23-8-11-25(46-2)12-9-23)30-26-14-10-24(43)17-22(26)7-13-27(30)29(32)15-16-33(32,45)34(36,37)35(38,39)40/h3-6,8-9,11-12,17,27-29,45H,7,10,13-16,18-19H2,1-2H3,(H2,41,42,44)/t27-,28+,29-,32-,33-/m0/s1
InChIKeyXTDXULGAQLHMBL-IUBAKRFESA-N
MW644.68 g/mol
LogP7.85
Rot. Bonds6

About 1-[[4-[(8S,11R,13S,14S,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]methyl]-3-(4-methoxyphenyl)urea

1-[[4-[(8S,11R,13S,14S,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]methyl]-3-(4-methoxyphenyl)urea (PubChem CID 88994970) has the molecular formula C35H37F5N2O4 and a molecular weight of 644.68 g/mol. Its IUPAC name is 1-[[4-[(8S,11R,13S,14S,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]methyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[[4-[(8S,11R,13S,14S,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]methyl]-3-(4-methoxyphenyl)urea
PubChem CID88994970
Molecular FormulaC35H37F5N2O4
Molecular Weight644.68 g/mol
Exact Mass644.27
IUPAC Name1-[[4-[(8S,11R,13S,14S,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]methyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCc2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)cc1
InChIInChI=1S/C35H37F5N2O4/c1-32-18-28(21-5-3-20(4-6-21)19-41-31(44)42-23-8-11-25(46-2)12-9-23)30-26-14-10-24(43)17-22(26)7-13-27(30)29(32)15-16-33(32,45)34(36,37)35(38,39)40/h3-6,8-9,11-12,17,27-29,45H,7,10,13-16,18-19H2,1-2H3,(H2,41,42,44)/t27-,28+,29-,32-,33-/m0/s1
InChIKeyXTDXULGAQLHMBL-IUBAKRFESA-N
XLogP7.85
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.68
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[4-[(8S,11R,13S,14S,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]methyl]-3-(4-methoxyphenyl)urea with MolForge

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Related Compounds

(4aS,6aR,6aS,6bR,8aR,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-11-methylidene-10-oxo-N-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]ethyl]-1,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydropicene-4a-carboxamide
CID 145980632
(1S,2R,4aS,6aR,6aS,6bR,8aR,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-11-methylidene-10-oxo-N-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]ethyl]-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxamide
CID 145988003
(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bR)-2,4a,6a,6b,9,9,12a-heptamethyl-11-methylidene-10,13-dioxo-N-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]ethyl]-3,4,5,6,6a,7,8,8a,12,14b-decahydro-1H-picene-2-carboxamide
CID 145992517
4-[1-(cis-4-tert-Butylcyclohexyl)-3-(4-trifluoromethoxyphenyl)ureidomethyl]benzoic acid
CID 22501760
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-(4-methoxyphenyl)urea
CID 50898676
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 N-(4-methoxyphenyl)carbamate
CID 50899053
[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]methyl N-(4-methoxyphenyl)carbamate
CID 50997029
4-[(8S,11R,13S,14S,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]-N-(2-methoxyphenyl)benzamide
CID 53345386
4-[(8S,11R,13S,14S,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]-N-(3-methoxyphenyl)benzamide
CID 53345387
4-[(8S,11R,13S,14S,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]-N-(4-methoxyphenyl)benzamide
CID 53345489
(11R,13S,17S)-17-hydroxy-11-[4-[(2-methoxyanilino)methyl]phenyl]-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 53345808
(11R,13S,17S)-17-hydroxy-11-[4-[(3-methoxyanilino)methyl]phenyl]-13-methyl-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 53345809

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(8S,11R,13S,14S,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]methyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[[4-[(8S,11R,13S,14S,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]methyl]-3-(4-methoxyphenyl)urea (CID 88994970) is 1-[[4-[(8S,11R,13S,14S,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]methyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[[4-[(8S,11R,13S,14S,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]methyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[[4-[(8S,11R,13S,14S,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]methyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)NCc2ccc([C@H]3C[C@@]4(C)[C@@H](CC[C@@]4(O)C(F)(F)C(F)(F)F)[C@@H]4CCC5=CC(=O)CCC5=C43)cc2)cc1.
What is the InChIKey of 1-[[4-[(8S,11R,13S,14S,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]methyl]-3-(4-methoxyphenyl)urea?
The InChIKey is XTDXULGAQLHMBL-IUBAKRFESA-N. The full InChI is InChI=1S/C35H37F5N2O4/c1-32-18-28(21-5-3-20(4-6-21)19-41-31(44)42-23-8-11-25(46-2)12-9-23)30-26-14-10-24(43)17-22(26)7-13-27(30)29(32)15-16-33(32,45)34(36,37)35(38,39)40/h3-6,8-9,11-12,17,27-29,45H,7,10,13-16,18-19H2,1-2H3,(H2,41,42,44)/t27-,28+,29-,32-,33-/m0/s1.
What are the key properties of 1-[[4-[(8S,11R,13S,14S,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]methyl]-3-(4-methoxyphenyl)urea?
1-[[4-[(8S,11R,13S,14S,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]methyl]-3-(4-methoxyphenyl)urea has a molecular weight of 644.68 g/mol, XLogP of 7.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(8S,11R,13S,14S,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]methyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 88994970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).