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

C34H49NO2 — CID 170192808

IUPAC[(3S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@H]1CCC2(C)C(=CCC3C2CCC2(C)C(c4cccnc4)=CCC32)C1
InChIInChI=1S/C34H49NO2/c1-4-5-6-7-8-9-10-13-32(36)37-27-18-20-33(2)26(23-27)14-15-28-30-17-16-29(25-12-11-22-35-24-25)34(30,3)21-19-31(28)33/h11-12,14,16,22,24,27-28,30-31H,4-10,13,15,17-21,23H2,1-3H3/t27-,28?,30?,31?,33?,34?/m0/s1
InChIKeyXPCSGTPPHYORKJ-UMKQPNAXSA-N
MW503.77 g/mol
LogP9.09
Rot. Bonds10

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

[(3S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate (PubChem CID 170192808) has the molecular formula C34H49NO2 and a molecular weight of 503.77 g/mol. Its IUPAC name is [(3S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate.

Molecular Properties

Compound Name[(3S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate
PubChem CID170192808
Molecular FormulaC34H49NO2
Molecular Weight503.77 g/mol
Exact Mass503.38
IUPAC Name[(3S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate
SMILESCCCCCCCCCC(=O)O[C@H]1CCC2(C)C(=CCC3C2CCC2(C)C(c4cccnc4)=CCC32)C1
InChIInChI=1S/C34H49NO2/c1-4-5-6-7-8-9-10-13-32(36)37-27-18-20-33(2)26(23-27)14-15-28-30-17-16-29(25-12-11-22-35-24-25)34(30,3)21-19-31(28)33/h11-12,14,16,22,24,27-28,30-31H,4-10,13,15,17-21,23H2,1-3H3/t27-,28?,30?,31?,33?,34?/m0/s1
InChIKeyXPCSGTPPHYORKJ-UMKQPNAXSA-N
XLogP9.09
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.77
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

[(3S,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] 7-(hydroxyamino)-7-oxoheptanoate
CID 171038019
[(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
[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
(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
[(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
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] 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
[(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
[(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] (3R)-2-amino-3-methylpentanoate
CID 76902745
2-[[4-[[(3S,8R,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]oxy]-4-oxobutanoyl]amino]propanoic acid
CID 144987341

Frequently Asked Questions

What is the IUPAC name of [(3S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate?
The IUPAC name of [(3S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate (CID 170192808) is [(3S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate.
What is the SMILES notation for [(3S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate?
The canonical SMILES for [(3S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate is CCCCCCCCCC(=O)O[C@H]1CCC2(C)C(=CCC3C2CCC2(C)C(c4cccnc4)=CCC32)C1.
What is the InChIKey of [(3S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate?
The InChIKey is XPCSGTPPHYORKJ-UMKQPNAXSA-N. The full InChI is InChI=1S/C34H49NO2/c1-4-5-6-7-8-9-10-13-32(36)37-27-18-20-33(2)26(23-27)14-15-28-30-17-16-29(25-12-11-22-35-24-25)34(30,3)21-19-31(28)33/h11-12,14,16,22,24,27-28,30-31H,4-10,13,15,17-21,23H2,1-3H3/t27-,28?,30?,31?,33?,34?/m0/s1.
What are the key properties of [(3S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate?
[(3S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate has a molecular weight of 503.77 g/mol, XLogP of 9.09, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] decanoate is sourced from PubChem (CID 170192808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).