(8S,9R,11S,13S,14S,17S)-11-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-4-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C31H42ClNO3 — CID 20657698

IUPAC(8S,9R,11S,13S,14S,17S)-11-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-4-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCCCCN(C)CCOc1ccc([C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCc4c(ccc(O)c4Cl)[C@H]32)cc1
InChIInChI=1S/C31H42ClNO3/c1-4-5-16-33(3)17-18-36-21-8-6-20(7-9-21)25-19-31(2)26(13-15-28(31)35)24-11-10-23-22(29(24)25)12-14-27(34)30(23)32/h6-9,12,14,24-26,28-29,34-35H,4-5,10-11,13,15-19H2,1-3H3/t24-,25+,26-,28-,29+,31-/m0/s1
InChIKeyXCBCJCALVWPEEE-YQPWVKCFSA-N
MW512.13 g/mol
LogP6.77
Rot. Bonds8

About (8S,9R,11S,13S,14S,17S)-11-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-4-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(8S,9R,11S,13S,14S,17S)-11-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-4-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 20657698) has the molecular formula C31H42ClNO3 and a molecular weight of 512.13 g/mol. Its IUPAC name is (8S,9R,11S,13S,14S,17S)-11-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-4-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(8S,9R,11S,13S,14S,17S)-11-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-4-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID20657698
Molecular FormulaC31H42ClNO3
Molecular Weight512.13 g/mol
Exact Mass511.29
IUPAC Name(8S,9R,11S,13S,14S,17S)-11-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-4-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESCCCCN(C)CCOc1ccc([C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCc4c(ccc(O)c4Cl)[C@H]32)cc1
InChIInChI=1S/C31H42ClNO3/c1-4-5-16-33(3)17-18-36-21-8-6-20(7-9-21)25-19-31(2)26(13-15-28(31)35)24-11-10-23-22(29(24)25)12-14-27(34)30(23)32/h6-9,12,14,24-26,28-29,34-35H,4-5,10-11,13,15-19H2,1-3H3/t24-,25+,26-,28-,29+,31-/m0/s1
InChIKeyXCBCJCALVWPEEE-YQPWVKCFSA-N
XLogP6.77
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.13
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (8S,9R,11S,13S,14S,17S)-11-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-4-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9R,11S,13S,14S,17S)-11-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-4-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (8S,9R,11S,13S,14S,17S)-11-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-4-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 20657698) is (8S,9R,11S,13S,14S,17S)-11-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-4-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (8S,9R,11S,13S,14S,17S)-11-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-4-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (8S,9R,11S,13S,14S,17S)-11-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-4-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is CCCCN(C)CCOc1ccc([C@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCc4c(ccc(O)c4Cl)[C@H]32)cc1.
What is the InChIKey of (8S,9R,11S,13S,14S,17S)-11-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-4-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is XCBCJCALVWPEEE-YQPWVKCFSA-N. The full InChI is InChI=1S/C31H42ClNO3/c1-4-5-16-33(3)17-18-36-21-8-6-20(7-9-21)25-19-31(2)26(13-15-28(31)35)24-11-10-23-22(29(24)25)12-14-27(34)30(23)32/h6-9,12,14,24-26,28-29,34-35H,4-5,10-11,13,15-19H2,1-3H3/t24-,25+,26-,28-,29+,31-/m0/s1.
What are the key properties of (8S,9R,11S,13S,14S,17S)-11-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-4-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(8S,9R,11S,13S,14S,17S)-11-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-4-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 512.13 g/mol, XLogP of 6.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,11S,13S,14S,17S)-11-[4-[2-[butyl(methyl)amino]ethoxy]phenyl]-4-chloro-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 20657698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).