[(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

C31H42N2O4 — CID 171038019

IUPAC[(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
SMILESC[C@]12CC[C@H](OC(=O)CCCCCC(=O)NO)CC1=CCC1C2CC[C@]2(C)C(c3cccnc3)=CCC12
InChIInChI=1S/C31H42N2O4/c1-30-16-14-23(37-29(35)9-5-3-4-8-28(34)33-36)19-22(30)10-11-24-26-13-12-25(21-7-6-18-32-20-21)31(26,2)17-15-27(24)30/h6-7,10,12,18,20,23-24,26-27,36H,3-5,8-9,11,13-17,19H2,1-2H3,(H,33,34)/t23-,24?,26?,27?,30-,31+/m0/s1
InChIKeyVCDHRHHWIBNNBN-GWLPDBOPSA-N
MW506.69 g/mol
LogP6.41
Rot. Bonds8

About [(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

[(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 (PubChem CID 171038019) has the molecular formula C31H42N2O4 and a molecular weight of 506.69 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID171038019
Molecular FormulaC31H42N2O4
Molecular Weight506.69 g/mol
Exact Mass506.31
IUPAC Name[(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
SMILESC[C@]12CC[C@H](OC(=O)CCCCCC(=O)NO)CC1=CCC1C2CC[C@]2(C)C(c3cccnc3)=CCC12
InChIInChI=1S/C31H42N2O4/c1-30-16-14-23(37-29(35)9-5-3-4-8-28(34)33-36)19-22(30)10-11-24-26-13-12-25(21-7-6-18-32-20-21)31(26,2)17-15-27(24)30/h6-7,10,12,18,20,23-24,26-27,36H,3-5,8-9,11,13-17,19H2,1-2H3,(H,33,34)/t23-,24?,26?,27?,30-,31+/m0/s1
InChIKeyVCDHRHHWIBNNBN-GWLPDBOPSA-N
XLogP6.41
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
(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
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
[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
[(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
[(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] (2R)-2-amino-3-sulfanylpropanoate
CID 118523852
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@]12CC[C@H](OC(=O)CCCCCC(=O)NO)CC1=CCC1C2CC[C@]2(C)C(c3cccnc3)=CCC12.
What is the InChIKey of [(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?
The InChIKey is VCDHRHHWIBNNBN-GWLPDBOPSA-N. The full InChI is InChI=1S/C31H42N2O4/c1-30-16-14-23(37-29(35)9-5-3-4-8-28(34)33-36)19-22(30)10-11-24-26-13-12-25(21-7-6-18-32-20-21)31(26,2)17-15-27(24)30/h6-7,10,12,18,20,23-24,26-27,36H,3-5,8-9,11,13-17,19H2,1-2H3,(H,33,34)/t23-,24?,26?,27?,30-,31+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 506.69 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 171038019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).