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

C33H52N2O4 — CID 67739216

IUPAC2-[[(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
SMILESC[C@]12CC[C@H](OCCOCCN3CCCC3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(OCCN)c1ccoc1
InChIInChI=1S/C33H52N2O4/c1-31-11-7-27(38-22-21-36-20-17-35-15-3-4-16-35)23-25(31)5-6-28-29(31)8-12-32(2)30(28)9-13-33(32,39-19-14-34)26-10-18-37-24-26/h10,18,23-24,27-30H,3-9,11-17,19-22,34H2,1-2H3/t27-,28+,29-,30-,31-,32-,33-/m0/s1
InChIKeyNNCWLGWFWFWXTI-GVXXENIXSA-N
MW540.79 g/mol
LogP5.91
Rot. Bonds11

About 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

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 (PubChem CID 67739216) has the molecular formula C33H52N2O4 and a molecular weight of 540.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID67739216
Molecular FormulaC33H52N2O4
Molecular Weight540.79 g/mol
Exact Mass540.39
IUPAC Name2-[[(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
SMILESC[C@]12CC[C@H](OCCOCCN3CCCC3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(OCCN)c1ccoc1
InChIInChI=1S/C33H52N2O4/c1-31-11-7-27(38-22-21-36-20-17-35-15-3-4-16-35)23-25(31)5-6-28-29(31)8-12-32(2)30(28)9-13-33(32,39-19-14-34)26-10-18-37-24-26/h10,18,23-24,27-30H,3-9,11-17,19-22,34H2,1-2H3/t27-,28+,29-,30-,31-,32-,33-/m0/s1
InChIKeyNNCWLGWFWFWXTI-GVXXENIXSA-N
XLogP5.91
TPSA70.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 55.91
H-Bond Donors ≤ 51
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 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 with MolForge

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Related Compounds

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
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
(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
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
3-[[(3S,8S,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine
CID 70045680
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
(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
(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
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)-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CC[C@H](OCCOCCN3CCCC3)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(OCCN)c1ccoc1.
What is the InChIKey of 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?
The InChIKey is NNCWLGWFWFWXTI-GVXXENIXSA-N. The full InChI is InChI=1S/C33H52N2O4/c1-31-11-7-27(38-22-21-36-20-17-35-15-3-4-16-35)23-25(31)5-6-28-29(31)8-12-32(2)30(28)9-13-33(32,39-19-14-34)26-10-18-37-24-26/h10,18,23-24,27-30H,3-9,11-17,19-22,34H2,1-2H3/t27-,28+,29-,30-,31-,32-,33-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 540.79 g/mol, XLogP of 5.91, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67739216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).