1-[2-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-17-thiophen-3-yl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethyl]pyrrolidine

C37H58N2O3S — CID 67739175

IUPAC1-[2-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-17-thiophen-3-yl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethyl]pyrrolidine
SMILESC[C@]12CCC(OCCOCCN3CCCC3)C=C1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(OCCN1CCCC1)c1ccsc1
InChIInChI=1S/C37H58N2O3S/c1-35-13-9-31(41-25-24-40-22-20-38-16-3-4-17-38)27-29(35)7-8-32-33(35)10-14-36(2)34(32)11-15-37(36,30-12-26-43-28-30)42-23-21-39-18-5-6-19-39/h12,26-28,31-34H,3-11,13-25H2,1-2H3/t31?,32-,33-,34+,35+,36+,37?/m1/s1
InChIKeyGFEUNPXVBZRCSC-AWGVTOSPSA-N
MW610.95 g/mol
LogP7.52
Rot. Bonds12

About 1-[2-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-17-thiophen-3-yl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethyl]pyrrolidine

1-[2-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-17-thiophen-3-yl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethyl]pyrrolidine (PubChem CID 67739175) has the molecular formula C37H58N2O3S and a molecular weight of 610.95 g/mol. Its IUPAC name is 1-[2-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-17-thiophen-3-yl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-17-thiophen-3-yl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethyl]pyrrolidine
PubChem CID67739175
Molecular FormulaC37H58N2O3S
Molecular Weight610.95 g/mol
Exact Mass610.42
IUPAC Name1-[2-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-17-thiophen-3-yl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethyl]pyrrolidine
SMILESC[C@]12CCC(OCCOCCN3CCCC3)C=C1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(OCCN1CCCC1)c1ccsc1
InChIInChI=1S/C37H58N2O3S/c1-35-13-9-31(41-25-24-40-22-20-38-16-3-4-17-38)27-29(35)7-8-32-33(35)10-14-36(2)34(32)11-15-37(36,30-12-26-43-28-30)42-23-21-39-18-5-6-19-39/h12,26-28,31-34H,3-11,13-25H2,1-2H3/t31?,32-,33-,34+,35+,36+,37?/m1/s1
InChIKeyGFEUNPXVBZRCSC-AWGVTOSPSA-N
XLogP7.52
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.95
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-17-thiophen-3-yl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethyl]pyrrolidine with MolForge

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Related Compounds

2-[[(3S,8R,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanamine
CID 67739216
1-[2-[[(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-17-thiophen-3-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethyl]pyrrolidine
CID 67739024
(8R,9R,10R,13S,14R)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-17-thiophen-3-yl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol
CID 67639903
(3S,8R,9S,10R,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-14-ol
CID 67639896
1-[2-[[(8R,9R,10R,13S,14S)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethyl]pyrrolidine
CID 67738996
(3S,8R,9S,10R,13S,14S,17S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 67739063
2-[[(3S,8R,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanamine
CID 67739454
(8R,9R,10R,13S,14S)-17-(4-chlorophenyl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 67739105
(8R,9R,10R,13S,14R)-17-(4-methoxyphenyl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 67640265
1-[2-[2-[[(3R,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadec-15-en-17-yl]oxy]ethoxy]ethyl]pyrrolidine
CID 57180669
(3S,8R,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethylsulfanyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 67748361
2-[2-[[(3S,5R,8R,9S,10S,13S,14S,17R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethyl]isoindole-1,3-dione
CID 67739137

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-17-thiophen-3-yl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-17-thiophen-3-yl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethyl]pyrrolidine (CID 67739175) is 1-[2-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-17-thiophen-3-yl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-17-thiophen-3-yl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-17-thiophen-3-yl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethyl]pyrrolidine is C[C@]12CCC(OCCOCCN3CCCC3)C=C1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CCC2(OCCN1CCCC1)c1ccsc1.
What is the InChIKey of 1-[2-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-17-thiophen-3-yl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethyl]pyrrolidine?
The InChIKey is GFEUNPXVBZRCSC-AWGVTOSPSA-N. The full InChI is InChI=1S/C37H58N2O3S/c1-35-13-9-31(41-25-24-40-22-20-38-16-3-4-17-38)27-29(35)7-8-32-33(35)10-14-36(2)34(32)11-15-37(36,30-12-26-43-28-30)42-23-21-39-18-5-6-19-39/h12,26-28,31-34H,3-11,13-25H2,1-2H3/t31?,32-,33-,34+,35+,36+,37?/m1/s1.
What are the key properties of 1-[2-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-17-thiophen-3-yl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethyl]pyrrolidine?
1-[2-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-17-thiophen-3-yl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethyl]pyrrolidine has a molecular weight of 610.95 g/mol, XLogP of 7.52, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(8R,9R,10R,13S,14S)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-17-thiophen-3-yl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethyl]pyrrolidine is sourced from PubChem (CID 67739175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).