(13S)-7-[4-[2-(dimethylamino)ethoxy]phenyl]sulfanyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C29H39NO3S — CID 59879226

IUPAC(13S)-7-[4-[2-(dimethylamino)ethoxy]phenyl]sulfanyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCOc1ccc2c(c1)CC(Sc1ccc(OCCN(C)C)cc1)C1C2CC[C@]2(C)C(O)CCC12
InChIInChI=1S/C29H39NO3S/c1-29-14-13-24-23-10-7-21(32-4)17-19(23)18-26(28(24)25(29)11-12-27(29)31)34-22-8-5-20(6-9-22)33-16-15-30(2)3/h5-10,17,24-28,31H,11-16,18H2,1-4H3/t24?,25?,26?,27?,28?,29-/m0/s1
InChIKeySTGIGZIKYIEKQF-UPORQSFNSA-N
MW481.70 g/mol
LogP5.62
Rot. Bonds7

About (13S)-7-[4-[2-(dimethylamino)ethoxy]phenyl]sulfanyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

(13S)-7-[4-[2-(dimethylamino)ethoxy]phenyl]sulfanyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 59879226) has the molecular formula C29H39NO3S and a molecular weight of 481.70 g/mol. Its IUPAC name is (13S)-7-[4-[2-(dimethylamino)ethoxy]phenyl]sulfanyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(13S)-7-[4-[2-(dimethylamino)ethoxy]phenyl]sulfanyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
PubChem CID59879226
Molecular FormulaC29H39NO3S
Molecular Weight481.70 g/mol
Exact Mass481.27
IUPAC Name(13S)-7-[4-[2-(dimethylamino)ethoxy]phenyl]sulfanyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
SMILESCOc1ccc2c(c1)CC(Sc1ccc(OCCN(C)C)cc1)C1C2CC[C@]2(C)C(O)CCC12
InChIInChI=1S/C29H39NO3S/c1-29-14-13-24-23-10-7-21(32-4)17-19(23)18-26(28(24)25(29)11-12-27(29)31)34-22-8-5-20(6-9-22)33-16-15-30(2)3/h5-10,17,24-28,31H,11-16,18H2,1-4H3/t24?,25?,26?,27?,28?,29-/m0/s1
InChIKeySTGIGZIKYIEKQF-UPORQSFNSA-N
XLogP5.62
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.70
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (13S)-7-[4-[2-(dimethylamino)ethoxy]phenyl]sulfanyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

(7S,8R,9S,13S,14S,17S)-7-ethenyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 23519610
(8R,9S,13S,14S,17S)-3-[2-(dimethylamino)ethoxy]-17-hydroxy-13-methyl-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
CID 90673675
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(8R,9S,13S,14S,17S)-3-(3-aminopropoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 68803946
3-[[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]sulfanyl]propanoic acid
CID 146159119
(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl) N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 156742669
7-ethyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 73192372
(7R,8R,9S,13S,14S,17S)-13-methyl-7-(4-methylsulfanylphenyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 67897740
(6S,8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-6,17-diol
CID 22295750
N'-[(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N,N,N'-trimethylpropane-1,3-diamine
CID 57229947
(8R,9S,13S,14S,17S)-3-(hydroxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 54272991

Frequently Asked Questions

What is the IUPAC name of (13S)-7-[4-[2-(dimethylamino)ethoxy]phenyl]sulfanyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (13S)-7-[4-[2-(dimethylamino)ethoxy]phenyl]sulfanyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 59879226) is (13S)-7-[4-[2-(dimethylamino)ethoxy]phenyl]sulfanyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (13S)-7-[4-[2-(dimethylamino)ethoxy]phenyl]sulfanyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (13S)-7-[4-[2-(dimethylamino)ethoxy]phenyl]sulfanyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is COc1ccc2c(c1)CC(Sc1ccc(OCCN(C)C)cc1)C1C2CC[C@]2(C)C(O)CCC12.
What is the InChIKey of (13S)-7-[4-[2-(dimethylamino)ethoxy]phenyl]sulfanyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is STGIGZIKYIEKQF-UPORQSFNSA-N. The full InChI is InChI=1S/C29H39NO3S/c1-29-14-13-24-23-10-7-21(32-4)17-19(23)18-26(28(24)25(29)11-12-27(29)31)34-22-8-5-20(6-9-22)33-16-15-30(2)3/h5-10,17,24-28,31H,11-16,18H2,1-4H3/t24?,25?,26?,27?,28?,29-/m0/s1.
What are the key properties of (13S)-7-[4-[2-(dimethylamino)ethoxy]phenyl]sulfanyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?
(13S)-7-[4-[2-(dimethylamino)ethoxy]phenyl]sulfanyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 481.70 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-7-[4-[2-(dimethylamino)ethoxy]phenyl]sulfanyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 59879226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).