4-nitrooxybutyl (2S)-2-acetamido-3-[4-[2-[(10R,13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate

C37H46N2O12 — CID 143731109

IUPAC4-nitrooxybutyl (2S)-2-acetamido-3-[4-[2-[(10R,13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate
SMILESCC(=O)N[C@@H](Cc1ccc(OC(=O)OCC(=O)[C@H]2CCC3C4CCC5=CC(=O)C=C[C@]5(C)C4C(O)C[C@@]32C)cc1)C(=O)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C37H46N2O12/c1-22(40)38-30(34(44)48-16-4-5-17-50-39(46)47)18-23-6-9-26(10-7-23)51-35(45)49-21-32(43)29-13-12-28-27-11-8-24-19-25(41)14-15-36(24,2)33(27)31(42)20-37(28,29)3/h6-7,9-10,14-15,19,27-31,33,42H,4-5,8,11-13,16-18,20-21H2,1-3H3,(H,38,40)/t27?,28?,29-,30+,31?,33?,36+,37+/m1/s1
InChIKeyJIHQTVHOPHVCGY-WVSQPULZSA-N
MW710.78 g/mol
LogP4.24
Rot. Bonds14

About 4-nitrooxybutyl (2S)-2-acetamido-3-[4-[2-[(10R,13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate

4-nitrooxybutyl (2S)-2-acetamido-3-[4-[2-[(10R,13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate (PubChem CID 143731109) has the molecular formula C37H46N2O12 and a molecular weight of 710.78 g/mol. Its IUPAC name is 4-nitrooxybutyl (2S)-2-acetamido-3-[4-[2-[(10R,13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate.

Molecular Properties

Compound Name4-nitrooxybutyl (2S)-2-acetamido-3-[4-[2-[(10R,13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate
PubChem CID143731109
Molecular FormulaC37H46N2O12
Molecular Weight710.78 g/mol
Exact Mass710.31
IUPAC Name4-nitrooxybutyl (2S)-2-acetamido-3-[4-[2-[(10R,13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate
SMILESCC(=O)N[C@@H](Cc1ccc(OC(=O)OCC(=O)[C@H]2CCC3C4CCC5=CC(=O)C=C[C@]5(C)C4C(O)C[C@@]32C)cc1)C(=O)OCCCCO[N+](=O)[O-]
InChIInChI=1S/C37H46N2O12/c1-22(40)38-30(34(44)48-16-4-5-17-50-39(46)47)18-23-6-9-26(10-7-23)51-35(45)49-21-32(43)29-13-12-28-27-11-8-24-19-25(41)14-15-36(24,2)33(27)31(42)20-37(28,29)3/h6-7,9-10,14-15,19,27-31,33,42H,4-5,8,11-13,16-18,20-21H2,1-3H3,(H,38,40)/t27?,28?,29-,30+,31?,33?,36+,37+/m1/s1
InChIKeyJIHQTVHOPHVCGY-WVSQPULZSA-N
XLogP4.24
TPSA197.67 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.78
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-nitrooxybutyl (2S)-2-acetamido-3-[4-[2-[(10R,13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate with MolForge

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Related Compounds

[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] [3-(nitrooxymethyl)phenyl] carbonate
CID 143419380
1-methoxybutan-1-ol;4-nitrooxybutyl 2-amino-3-[2-[(8S,10R,11S,13S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxypropanoate
CID 143731150
4-nitrooxybutyl 2-amino-3-[4-[2-[(4R,8R,9S,11S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate
CID 25258762
[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] propanoate
CID 18755254
[2-[(16R)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrooxybutyl carbonate;4-nitrooxybutanoic acid
CID 143936683
[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-(2-oxoethoxy)acetate
CID 144698507
4-O-[2-[(1S,2S,4R,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 1-O-(4-nitrooxybutyl) 2-acetamidobutanedioate
CID 59189987
(14S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 142034686
[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate
CID 20805166
[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] (2R)-2-acetamido-3-(4-nitrooxybutanoylsulfanyl)propanoate
CID 12993151
4-nitrooxybutyl 4-[2-(10-hydroxy-9a,11a-dimethyl-7-oxo-3,3a,3b,4,5,9b,10,11-octahydro-1H-naphtho[2,1-e][2]benzofuran-1-yl)-2-oxoethoxy]carbonyloxy-3-methoxybenzoate
CID 143936514
(8S,9R,10R,11R,13R,14R,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 125036668

Frequently Asked Questions

What is the IUPAC name of 4-nitrooxybutyl (2S)-2-acetamido-3-[4-[2-[(10R,13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate?
The IUPAC name of 4-nitrooxybutyl (2S)-2-acetamido-3-[4-[2-[(10R,13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate (CID 143731109) is 4-nitrooxybutyl (2S)-2-acetamido-3-[4-[2-[(10R,13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate.
What is the SMILES notation for 4-nitrooxybutyl (2S)-2-acetamido-3-[4-[2-[(10R,13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate?
The canonical SMILES for 4-nitrooxybutyl (2S)-2-acetamido-3-[4-[2-[(10R,13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate is CC(=O)N[C@@H](Cc1ccc(OC(=O)OCC(=O)[C@H]2CCC3C4CCC5=CC(=O)C=C[C@]5(C)C4C(O)C[C@@]32C)cc1)C(=O)OCCCCO[N+](=O)[O-].
What is the InChIKey of 4-nitrooxybutyl (2S)-2-acetamido-3-[4-[2-[(10R,13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate?
The InChIKey is JIHQTVHOPHVCGY-WVSQPULZSA-N. The full InChI is InChI=1S/C37H46N2O12/c1-22(40)38-30(34(44)48-16-4-5-17-50-39(46)47)18-23-6-9-26(10-7-23)51-35(45)49-21-32(43)29-13-12-28-27-11-8-24-19-25(41)14-15-36(24,2)33(27)31(42)20-37(28,29)3/h6-7,9-10,14-15,19,27-31,33,42H,4-5,8,11-13,16-18,20-21H2,1-3H3,(H,38,40)/t27?,28?,29-,30+,31?,33?,36+,37+/m1/s1.
What are the key properties of 4-nitrooxybutyl (2S)-2-acetamido-3-[4-[2-[(10R,13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate?
4-nitrooxybutyl (2S)-2-acetamido-3-[4-[2-[(10R,13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate has a molecular weight of 710.78 g/mol, XLogP of 4.24, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrooxybutyl (2S)-2-acetamido-3-[4-[2-[(10R,13S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonyloxyphenyl]propanoate is sourced from PubChem (CID 143731109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).