[(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

C27H36N2O2S — CID 118523852

IUPAC[(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
SMILESC[C@]12CC[C@H](OC(=O)[C@@H](N)CS)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIInChI=1S/C27H36N2O2S/c1-26-11-9-19(31-25(30)24(28)16-32)14-18(26)5-6-20-22-8-7-21(17-4-3-13-29-15-17)27(22,2)12-10-23(20)26/h3-5,7,13,15,19-20,22-24,32H,6,8-12,14,16,28H2,1-2H3/t19-,20-,22-,23-,24-,26-,27+/m0/s1
InChIKeyDKHSAJYWHCYKDO-PGPYRLFKSA-N
MW452.66 g/mol
LogP5.21
Rot. Bonds4

About [(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

[(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 (PubChem CID 118523852) has the molecular formula C27H36N2O2S and a molecular weight of 452.66 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID118523852
Molecular FormulaC27H36N2O2S
Molecular Weight452.66 g/mol
Exact Mass452.25
IUPAC Name[(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
SMILESC[C@]12CC[C@H](OC(=O)[C@@H](N)CS)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIInChI=1S/C27H36N2O2S/c1-26-11-9-19(31-25(30)24(28)16-32)14-18(26)5-6-20-22-8-7-21(17-4-3-13-29-15-17)27(22,2)12-10-23(20)26/h3-5,7,13,15,19-20,22-24,32H,6,8-12,14,16,28H2,1-2H3/t19-,20-,22-,23-,24-,26-,27+/m0/s1
InChIKeyDKHSAJYWHCYKDO-PGPYRLFKSA-N
XLogP5.21
TPSA65.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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] 2,4-diamino-4-oxobutanoate
CID 76902935
[(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] (2S)-2-amino-3-methylbutanoate
CID 118523770
[(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] (3R)-2-amino-3-methylpentanoate
CID 76902745
(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
[(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
[(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
[2-[(10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl)oxy]-2-oxoethyl]-triethylazanium
CID 91502803
[(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 phosphate
CID 86293991
[(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] 2-ethoxyethyl carbonate
CID 174790043
[(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
[(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] acetate;ethanesulfonic acid
CID 75201460
1-chloroethyl [(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] carbonate
CID 174790052

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@]12CC[C@H](OC(=O)[C@@H](N)CS)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is DKHSAJYWHCYKDO-PGPYRLFKSA-N. The full InChI is InChI=1S/C27H36N2O2S/c1-26-11-9-19(31-25(30)24(28)16-32)14-18(26)5-6-20-22-8-7-21(17-4-3-13-29-15-17)27(22,2)12-10-23(20)26/h3-5,7,13,15,19-20,22-24,32H,6,8-12,14,16,28H2,1-2H3/t19-,20-,22-,23-,24-,26-,27+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 452.66 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 118523852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).