(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(pyridin-3-ylmethylsulfanyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

C35H43NO3S — CID 70018816

IUPAC(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(pyridin-3-ylmethylsulfanyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C[C@H](c3ccc(OCCCCCSCc4cccnc4)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C35H43NO3S/c1-35-21-31(34-29-14-10-27(37)20-26(29)9-13-30(34)32(35)15-16-33(35)38)25-7-11-28(12-8-25)39-18-3-2-4-19-40-23-24-6-5-17-36-22-24/h5-8,10-12,14,17,20,22,30-34,37-38H,2-4,9,13,15-16,18-19,21,23H2,1H3/t30-,31+,32-,33-,34+,35-/m0/s1
InChIKeyVPZXIHJBNKOGLJ-VHRWCXMQSA-N
MW557.80 g/mol
LogP7.88
Rot. Bonds10

About (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(pyridin-3-ylmethylsulfanyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol

(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(pyridin-3-ylmethylsulfanyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 70018816) has the molecular formula C35H43NO3S and a molecular weight of 557.80 g/mol. Its IUPAC name is (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(pyridin-3-ylmethylsulfanyl)pentoxy]phenyl]-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)-13-methyl-11-[4-[5-(pyridin-3-ylmethylsulfanyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID70018816
Molecular FormulaC35H43NO3S
Molecular Weight557.80 g/mol
Exact Mass557.30
IUPAC Name(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(pyridin-3-ylmethylsulfanyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C[C@H](c3ccc(OCCCCCSCc4cccnc4)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIInChI=1S/C35H43NO3S/c1-35-21-31(34-29-14-10-27(37)20-26(29)9-13-30(34)32(35)15-16-33(35)38)25-7-11-28(12-8-25)39-18-3-2-4-19-40-23-24-6-5-17-36-22-24/h5-8,10-12,14,17,20,22,30-34,37-38H,2-4,9,13,15-16,18-19,21,23H2,1H3/t30-,31+,32-,33-,34+,35-/m0/s1
InChIKeyVPZXIHJBNKOGLJ-VHRWCXMQSA-N
XLogP7.88
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.80
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(pyridin-3-ylmethylsulfanyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(pyridin-3-ylmethylsulfanyl)pentoxy]phenyl]-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)-13-methyl-11-[4-[5-(pyridin-3-ylmethylsulfanyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 70018816) is (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(pyridin-3-ylmethylsulfanyl)pentoxy]phenyl]-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)-13-methyl-11-[4-[5-(pyridin-3-ylmethylsulfanyl)pentoxy]phenyl]-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)-13-methyl-11-[4-[5-(pyridin-3-ylmethylsulfanyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12C[C@H](c3ccc(OCCCCCSCc4cccnc4)cc3)[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.
What is the InChIKey of (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(pyridin-3-ylmethylsulfanyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is VPZXIHJBNKOGLJ-VHRWCXMQSA-N. The full InChI is InChI=1S/C35H43NO3S/c1-35-21-31(34-29-14-10-27(37)20-26(29)9-13-30(34)32(35)15-16-33(35)38)25-7-11-28(12-8-25)39-18-3-2-4-19-40-23-24-6-5-17-36-22-24/h5-8,10-12,14,17,20,22,30-34,37-38H,2-4,9,13,15-16,18-19,21,23H2,1H3/t30-,31+,32-,33-,34+,35-/m0/s1.
What are the key properties of (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(pyridin-3-ylmethylsulfanyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(pyridin-3-ylmethylsulfanyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 557.80 g/mol, XLogP of 7.88, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,11S,13S,14S,17S)-13-methyl-11-[4-[5-(pyridin-3-ylmethylsulfanyl)pentoxy]phenyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 70018816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).