1-(4-chlorophenyl)-3-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]urea

C36H43ClN2O6S — CID 67683270

IUPAC1-(4-chlorophenyl)-3-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]urea
SMILESC[C@]12C[C@H](c3ccc(OCCCCCS(=O)(=O)NC(=O)Nc4ccc(Cl)cc4)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C36H43ClN2O6S/c1-36-22-31(34-29-16-12-27(40)21-24(29)7-15-30(34)32(36)17-18-33(36)41)23-5-13-28(14-6-23)45-19-3-2-4-20-46(43,44)39-35(42)38-26-10-8-25(37)9-11-26/h5-6,8-14,16,21,30-34,40-41H,2-4,7,15,17-20,22H2,1H3,(H2,38,39,42)/t30-,31+,32-,33-,34+,36-/m0/s1
InChIKeyOKHCDEFVCTXEMO-AROBTTFJSA-N
MW667.27 g/mol
LogP7.36
Rot. Bonds10

About 1-(4-chlorophenyl)-3-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]urea

1-(4-chlorophenyl)-3-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]urea (PubChem CID 67683270) has the molecular formula C36H43ClN2O6S and a molecular weight of 667.27 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]urea
PubChem CID67683270
Molecular FormulaC36H43ClN2O6S
Molecular Weight667.27 g/mol
Exact Mass666.25
IUPAC Name1-(4-chlorophenyl)-3-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]urea
SMILESC[C@]12C[C@H](c3ccc(OCCCCCS(=O)(=O)NC(=O)Nc4ccc(Cl)cc4)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C36H43ClN2O6S/c1-36-22-31(34-29-16-12-27(40)21-24(29)7-15-30(34)32(36)17-18-33(36)41)23-5-13-28(14-6-23)45-19-3-2-4-20-46(43,44)39-35(42)38-26-10-8-25(37)9-11-26/h5-6,8-14,16,21,30-34,40-41H,2-4,7,15,17-20,22H2,1H3,(H2,38,39,42)/t30-,31+,32-,33-,34+,36-/m0/s1
InChIKeyOKHCDEFVCTXEMO-AROBTTFJSA-N
XLogP7.36
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.27
LogP ≤ 57.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-chlorophenyl)-3-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]urea (CID 67683270) is 1-(4-chlorophenyl)-3-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]urea is C[C@]12C[C@H](c3ccc(OCCCCCS(=O)(=O)NC(=O)Nc4ccc(Cl)cc4)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of 1-(4-chlorophenyl)-3-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]urea?
The InChIKey is OKHCDEFVCTXEMO-AROBTTFJSA-N. The full InChI is InChI=1S/C36H43ClN2O6S/c1-36-22-31(34-29-16-12-27(40)21-24(29)7-15-30(34)32(36)17-18-33(36)41)23-5-13-28(14-6-23)45-19-3-2-4-20-46(43,44)39-35(42)38-26-10-8-25(37)9-11-26/h5-6,8-14,16,21,30-34,40-41H,2-4,7,15,17-20,22H2,1H3,(H2,38,39,42)/t30-,31+,32-,33-,34+,36-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]urea?
1-(4-chlorophenyl)-3-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]urea has a molecular weight of 667.27 g/mol, XLogP of 7.36, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[5-[4-[(8S,9R,11S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]phenoxy]pentylsulfonyl]urea is sourced from PubChem (CID 67683270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).