(2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine;3-sulfanylpropanoic acid

C27H38N2O2S — CID 118523834

IUPAC(2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine;3-sulfanylpropanoic acid
SMILESC[C@]12C[C@@H](N)CCC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12.O=C(O)CCS
InChIInChI=1S/C24H32N2.C3H6O2S/c1-23-12-11-22-19(8-6-17-5-7-18(25)14-24(17,22)2)21(23)10-9-20(23)16-4-3-13-26-15-16;4-3(5)1-2-6/h3-4,6,9,13,15,18-19,21-22H,5,7-8,10-12,14,25H2,1-2H3;6H,1-2H2,(H,4,5)/t18-,19-,21-,22-,23+,24-;/m0./s1
InChIKeyHCIJMOSHAXDBTC-LGSIKREPSA-N
MW454.68 g/mol
LogP5.76
Rot. Bonds3

About (2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine;3-sulfanylpropanoic acid

(2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine;3-sulfanylpropanoic acid (PubChem CID 118523834) has the molecular formula C27H38N2O2S and a molecular weight of 454.68 g/mol. Its IUPAC name is (2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine;3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine;3-sulfanylpropanoic acid
PubChem CID118523834
Molecular FormulaC27H38N2O2S
Molecular Weight454.68 g/mol
Exact Mass454.27
IUPAC Name(2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine;3-sulfanylpropanoic acid
SMILESC[C@]12C[C@@H](N)CCC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12.O=C(O)CCS
InChIInChI=1S/C24H32N2.C3H6O2S/c1-23-12-11-22-19(8-6-17-5-7-18(25)14-24(17,22)2)21(23)10-9-20(23)16-4-3-13-26-15-16;4-3(5)1-2-6/h3-4,6,9,13,15,18-19,21-22H,5,7-8,10-12,14,25H2,1-2H3;6H,1-2H2,(H,4,5)/t18-,19-,21-,22-,23+,24-;/m0./s1
InChIKeyHCIJMOSHAXDBTC-LGSIKREPSA-N
XLogP5.76
TPSA76.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.68
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine;3-sulfanylpropanoic acid with MolForge

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Related Compounds

(2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine
CID 118523835
10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 123880316
decanoic acid;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155089200
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-amino-3-sulfanylpropanoate
CID 118523852
(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl) 2-aminoacetate
CID 118523815
(3S,8R,9R,10S,13S,14R)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129460385
acetic acid;(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol;sulfuric acid
CID 118519968
[(8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 144878648
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-diethylcarbamate
CID 76902363
3-[10,13-dimethyl-3-(2-methylprop-2-enyl)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine;ethane
CID 171539051
(8S,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-1-ol
CID 135359162
[(10R,13S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate sulfate
CID 86293617

Frequently Asked Questions

What is the IUPAC name of (2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine;3-sulfanylpropanoic acid?
The IUPAC name of (2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine;3-sulfanylpropanoic acid (CID 118523834) is (2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine;3-sulfanylpropanoic acid.
What is the SMILES notation for (2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine;3-sulfanylpropanoic acid?
The canonical SMILES for (2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine;3-sulfanylpropanoic acid is C[C@]12C[C@@H](N)CCC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12.O=C(O)CCS.
What is the InChIKey of (2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine;3-sulfanylpropanoic acid?
The InChIKey is HCIJMOSHAXDBTC-LGSIKREPSA-N. The full InChI is InChI=1S/C24H32N2.C3H6O2S/c1-23-12-11-22-19(8-6-17-5-7-18(25)14-24(17,22)2)21(23)10-9-20(23)16-4-3-13-26-15-16;4-3(5)1-2-6/h3-4,6,9,13,15,18-19,21-22H,5,7-8,10-12,14,25H2,1-2H3;6H,1-2H2,(H,4,5)/t18-,19-,21-,22-,23+,24-;/m0./s1.
What are the key properties of (2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine;3-sulfanylpropanoic acid?
(2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine;3-sulfanylpropanoic acid has a molecular weight of 454.68 g/mol, XLogP of 5.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-2-amine;3-sulfanylpropanoic acid is sourced from PubChem (CID 118523834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).