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

C31H48N2O3 — CID 67739454

IUPAC2-[[(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
SMILESC[C@]12CC[C@H](OCCN3CCCC3)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(OCCN)c1ccoc1
InChIInChI=1S/C31H48N2O3/c1-29-11-7-25(35-20-17-33-15-3-4-16-33)21-23(29)5-6-26-27(29)8-12-30(2)28(26)9-13-31(30,36-19-14-32)24-10-18-34-22-24/h5,10,18,22,25-28H,3-4,6-9,11-17,19-21,32H2,1-2H3/t25-,26+,27-,28-,29-,30-,31+/m0/s1
InChIKeyCHFVVNQZKKEABV-IXBKPJASSA-N
MW496.74 g/mol
LogP5.89
Rot. Bonds8

About 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

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 (PubChem CID 67739454) has the molecular formula C31H48N2O3 and a molecular weight of 496.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID67739454
Molecular FormulaC31H48N2O3
Molecular Weight496.74 g/mol
Exact Mass496.37
IUPAC Name2-[[(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
SMILESC[C@]12CC[C@H](OCCN3CCCC3)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(OCCN)c1ccoc1
InChIInChI=1S/C31H48N2O3/c1-29-11-7-25(35-20-17-33-15-3-4-16-33)21-23(29)5-6-26-27(29)8-12-30(2)28(26)9-13-31(30,36-19-14-32)24-10-18-34-22-24/h5,10,18,22,25-28H,3-4,6-9,11-17,19-21,32H2,1-2H3/t25-,26+,27-,28-,29-,30-,31+/m0/s1
InChIKeyCHFVVNQZKKEABV-IXBKPJASSA-N
XLogP5.89
TPSA60.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

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
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
(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
(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
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
(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
(3S,8R,9S,10R,13S,14S,17R)-17-(furan-2-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 22865401
(8R,9R,10R,13S,14S)-17-(furan-3-yl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57312240
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
(8R,9R,10R,13S,14S)-3-(methoxymethoxy)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 70602264
(8R,9R,10S,13S,14R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 70073799

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CC[C@H](OCCN3CCCC3)CC1=CC[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,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?
The InChIKey is CHFVVNQZKKEABV-IXBKPJASSA-N. The full InChI is InChI=1S/C31H48N2O3/c1-29-11-7-25(35-20-17-33-15-3-4-16-33)21-23(29)5-6-26-27(29)8-12-30(2)28(26)9-13-31(30,36-19-14-32)24-10-18-34-22-24/h5,10,18,22,25-28H,3-4,6-9,11-17,19-21,32H2,1-2H3/t25-,26+,27-,28-,29-,30-,31+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 496.74 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67739454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).