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

C35H37ClN2O3 — CID 25233752

IUPAC3-(4-chlorophenyl)-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylurea
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)Nc4ccc(Cl)cc4)cc3)C[C@@]21C
InChIInChI=1S/C35H37ClN2O3/c1-4-18-35(41)19-17-31-29-15-7-23-20-27(39)14-16-28(23)32(29)30(21-34(31,35)2)22-5-12-26(13-6-22)38(3)33(40)37-25-10-8-24(36)9-11-25/h5-6,8-13,20,29-31,41H,7,14-17,19,21H2,1-3H3,(H,37,40)/t29-,30+,31-,34-,35-/m0/s1
InChIKeyFFGODOOIHYYSMZ-WQQPUSSASA-N
MW569.15 g/mol
LogP7.66
Rot. Bonds3

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

3-(4-chlorophenyl)-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylurea (PubChem CID 25233752) has the molecular formula C35H37ClN2O3 and a molecular weight of 569.15 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylurea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylurea
PubChem CID25233752
Molecular FormulaC35H37ClN2O3
Molecular Weight569.15 g/mol
Exact Mass568.25
IUPAC Name3-(4-chlorophenyl)-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylurea
SMILESCC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)Nc4ccc(Cl)cc4)cc3)C[C@@]21C
InChIInChI=1S/C35H37ClN2O3/c1-4-18-35(41)19-17-31-29-15-7-23-20-27(39)14-16-28(23)32(29)30(21-34(31,35)2)22-5-12-26(13-6-22)38(3)33(40)37-25-10-8-24(36)9-11-25/h5-6,8-13,20,29-31,41H,7,14-17,19,21H2,1-3H3,(H,37,40)/t29-,30+,31-,34-,35-/m0/s1
InChIKeyFFGODOOIHYYSMZ-WQQPUSSASA-N
XLogP7.66
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.15
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylurea?
The IUPAC name of 3-(4-chlorophenyl)-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylurea (CID 25233752) is 3-(4-chlorophenyl)-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylurea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylurea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylurea is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)Nc4ccc(Cl)cc4)cc3)C[C@@]21C.
What is the InChIKey of 3-(4-chlorophenyl)-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylurea?
The InChIKey is FFGODOOIHYYSMZ-WQQPUSSASA-N. The full InChI is InChI=1S/C35H37ClN2O3/c1-4-18-35(41)19-17-31-29-15-7-23-20-27(39)14-16-28(23)32(29)30(21-34(31,35)2)22-5-12-26(13-6-22)38(3)33(40)37-25-10-8-24(36)9-11-25/h5-6,8-13,20,29-31,41H,7,14-17,19,21H2,1-3H3,(H,37,40)/t29-,30+,31-,34-,35-/m0/s1.
What are the key properties of 3-(4-chlorophenyl)-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylurea?
3-(4-chlorophenyl)-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylurea has a molecular weight of 569.15 g/mol, XLogP of 7.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-1-methylurea is sourced from PubChem (CID 25233752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).