(1S)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-(oxan-2-yloxy)hexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine

C32H55NO3 — CID 18606973

IUPAC(1S)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-(oxan-2-yloxy)hexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine
SMILESC[C@H](N)[C@H]1CCC2C3CC=C4C[C@@H](OCCCCCCOC5CCCCO5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C32H55NO3/c1-23(33)27-13-14-28-26-12-11-24-22-25(15-17-31(24,2)29(26)16-18-32(27,28)3)34-19-7-4-5-8-20-35-30-10-6-9-21-36-30/h11,23,25-30H,4-10,12-22,33H2,1-3H3/t23-,25-,26?,27+,28?,29?,30?,31-,32+/m0/s1
InChIKeyHZQGQDFCKYBKFU-SZDAIRRFSA-N
MW501.80 g/mol
LogP7.40
Rot. Bonds10

About (1S)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-(oxan-2-yloxy)hexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine

(1S)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-(oxan-2-yloxy)hexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine (PubChem CID 18606973) has the molecular formula C32H55NO3 and a molecular weight of 501.80 g/mol. Its IUPAC name is (1S)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-(oxan-2-yloxy)hexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-(oxan-2-yloxy)hexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine
PubChem CID18606973
Molecular FormulaC32H55NO3
Molecular Weight501.80 g/mol
Exact Mass501.42
IUPAC Name(1S)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-(oxan-2-yloxy)hexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine
SMILESC[C@H](N)[C@H]1CCC2C3CC=C4C[C@@H](OCCCCCCOC5CCCCO5)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C32H55NO3/c1-23(33)27-13-14-28-26-12-11-24-22-25(15-17-31(24,2)29(26)16-18-32(27,28)3)34-19-7-4-5-8-20-35-30-10-6-9-21-36-30/h11,23,25-30H,4-10,12-22,33H2,1-3H3/t23-,25-,26?,27+,28?,29?,30?,31-,32+/m0/s1
InChIKeyHZQGQDFCKYBKFU-SZDAIRRFSA-N
XLogP7.40
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.80
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-(oxan-2-yloxy)hexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]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

(1R)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-(oxan-2-yloxy)hexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine
CID 18606971
2-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxolane
CID 11015932
8-[[(3S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octane-1-thiol
CID 129026960
(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-pentoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 58232681
15-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-N-methylpentadecan-1-amine
CID 129026951
8-[[(3R,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octan-1-ol
CID 67956785
8-[[(8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]octan-1-ol
CID 121298106
4-[[(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butan-1-ol
CID 70876511
(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-(3-methylbutoxy)-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 99567735
[(3S,8R,9R,10R,13S,14R,17S)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11943938
2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethanamine
CID 123838095
1-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]butoxy]-3-octoxypropan-2-amine
CID 75596398

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-(oxan-2-yloxy)hexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine?
The IUPAC name of (1S)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-(oxan-2-yloxy)hexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine (CID 18606973) is (1S)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-(oxan-2-yloxy)hexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine.
What is the SMILES notation for (1S)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-(oxan-2-yloxy)hexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine?
The canonical SMILES for (1S)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-(oxan-2-yloxy)hexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine is C[C@H](N)[C@H]1CCC2C3CC=C4C[C@@H](OCCCCCCOC5CCCCO5)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (1S)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-(oxan-2-yloxy)hexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine?
The InChIKey is HZQGQDFCKYBKFU-SZDAIRRFSA-N. The full InChI is InChI=1S/C32H55NO3/c1-23(33)27-13-14-28-26-12-11-24-22-25(15-17-31(24,2)29(26)16-18-32(27,28)3)34-19-7-4-5-8-20-35-30-10-6-9-21-36-30/h11,23,25-30H,4-10,12-22,33H2,1-3H3/t23-,25-,26?,27+,28?,29?,30?,31-,32+/m0/s1.
What are the key properties of (1S)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-(oxan-2-yloxy)hexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine?
(1S)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-(oxan-2-yloxy)hexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine has a molecular weight of 501.80 g/mol, XLogP of 7.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3S,10R,13S,17S)-10,13-dimethyl-3-[6-(oxan-2-yloxy)hexoxy]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanamine is sourced from PubChem (CID 18606973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).