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

C37H60N2O3S — CID 67739024

IUPAC1-[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
SMILESC[C@]12CC[C@H](OCCOCCN3CCCC3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(OCCN1CCCC1)c1ccsc1
InChIInChI=1S/C37H60N2O3S/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/h12,26,28-29,31-34H,3-11,13-25,27H2,1-2H3/t29-,31+,32-,33+,34+,35+,36+,37-/m1/s1
InChIKeyDWAORNJDYNJSGF-BGVKZTBKSA-N
MW612.97 g/mol
LogP7.60
Rot. Bonds12

About 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

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 (PubChem CID 67739024) has the molecular formula C37H60N2O3S and a molecular weight of 612.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID67739024
Molecular FormulaC37H60N2O3S
Molecular Weight612.97 g/mol
Exact Mass612.43
IUPAC Name1-[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
SMILESC[C@]12CC[C@H](OCCOCCN3CCCC3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(OCCN1CCCC1)c1ccsc1
InChIInChI=1S/C37H60N2O3S/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/h12,26,28-29,31-34H,3-11,13-25,27H2,1-2H3/t29-,31+,32-,33+,34+,35+,36+,37-/m1/s1
InChIKeyDWAORNJDYNJSGF-BGVKZTBKSA-N
XLogP7.60
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.97
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 77430834
1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-17-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]pyrrolidine
CID 67680511
4-[(3S,5R,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridazine
CID 66697522
1-[2-[[(3S,5R,8R,9S,10S,13S,14R,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]pyrrolidine
CID 66697511
(3S,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethylsulfanyl]-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 67748368
(8R,9R,10S,13S,14R)-10,13-dimethyl-17-(4-methylphenyl)-3,17-bis(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol
CID 67680462
2-[[(8R,9R,10S,13S,14S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]ethanol
CID 67739154
(3S,5S,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,17-diol
CID 21309613
(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,5R,8R,9S,10S,13S,14S,17S)-17-(2-methoxyphenyl)-10,13-dimethyl-3,17-bis(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol
CID 67680349
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CC[C@H](OCCOCCN3CCCC3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(OCCN1CCCC1)c1ccsc1.
What is the InChIKey of 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?
The InChIKey is DWAORNJDYNJSGF-BGVKZTBKSA-N. The full InChI is InChI=1S/C37H60N2O3S/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/h12,26,28-29,31-34H,3-11,13-25,27H2,1-2H3/t29-,31+,32-,33+,34+,35+,36+,37-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 612.97 g/mol, XLogP of 7.60, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67739024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).