N-[17-[benzoyl(hydroxy)amino]-25,26,27,28-tetrahydroxy-11,23-dinitro-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-N-hydroxybenzamide

C42H32N4O12 — CID 136862731

IUPACN-[17-[benzoyl(hydroxy)amino]-25,26,27,28-tetrahydroxy-11,23-dinitro-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-N-hydroxybenzamide
SMILESO=C(c1ccccc1)N(O)c1cc2c(O)c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc(N(O)C(=O)c3ccccc3)cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2
InChIInChI=1S/C42H32N4O12/c47-37-25-11-29-19-35(45(55)56)21-31(39(29)49)13-27-17-34(44(54)42(52)24-9-5-2-6-10-24)18-28(38(27)48)14-32-22-36(46(57)58)20-30(40(32)50)12-26(37)16-33(15-25)43(53)41(51)23-7-3-1-4-8-23/h1-10,15-22,47-50,53-54H,11-14H2
InChIKeyMVDYBLXEABZCBD-UHFFFAOYSA-N
MW784.73 g/mol
LogP7.07
Rot. Bonds6

About N-[17-[benzoyl(hydroxy)amino]-25,26,27,28-tetrahydroxy-11,23-dinitro-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-N-hydroxybenzamide

N-[17-[benzoyl(hydroxy)amino]-25,26,27,28-tetrahydroxy-11,23-dinitro-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-N-hydroxybenzamide (PubChem CID 136862731) has the molecular formula C42H32N4O12 and a molecular weight of 784.73 g/mol. Its IUPAC name is N-[17-[benzoyl(hydroxy)amino]-25,26,27,28-tetrahydroxy-11,23-dinitro-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-N-hydroxybenzamide.

Molecular Properties

Compound NameN-[17-[benzoyl(hydroxy)amino]-25,26,27,28-tetrahydroxy-11,23-dinitro-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-N-hydroxybenzamide
PubChem CID136862731
Molecular FormulaC42H32N4O12
Molecular Weight784.73 g/mol
Exact Mass784.20
IUPAC NameN-[17-[benzoyl(hydroxy)amino]-25,26,27,28-tetrahydroxy-11,23-dinitro-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-N-hydroxybenzamide
SMILESO=C(c1ccccc1)N(O)c1cc2c(O)c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc(N(O)C(=O)c3ccccc3)cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2
InChIInChI=1S/C42H32N4O12/c47-37-25-11-29-19-35(45(55)56)21-31(39(29)49)13-27-17-34(44(54)42(52)24-9-5-2-6-10-24)18-28(38(27)48)14-32-22-36(46(57)58)20-30(40(32)50)12-26(37)16-33(15-25)43(53)41(51)23-7-3-1-4-8-23/h1-10,15-22,47-50,53-54H,11-14H2
InChIKeyMVDYBLXEABZCBD-UHFFFAOYSA-N
XLogP7.07
TPSA248.28 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500784.73
LogP ≤ 57.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[17-[benzoyl(hydroxy)amino]-25,26,27,28-tetrahydroxy-11,23-dinitro-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-N-hydroxybenzamide with MolForge

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Related Compounds

N-[17-[benzoyl(hydroxy)amino]-25,26,27,28-tetrahydroxy-11,23-dinitro-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-5-yl]-N-hydroxybenzamide
CID 24999390
[27-hydroxy-11,23-dinitro-26,28-bis(phenylmethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] benzoate
CID 10724039
5,11-ditert-butyl-17,23-dinitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27,28-tetrol
CID 10699174
N-hydroxy-N-phenylbenzamide;tungsten
CID 159148219
25,26,27,28-tetrahydroxy-23-nitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17-trisulfonic acid
CID 73357198
2-(N-benzoyl-3-nitroanilino)acetic acid
CID 14484971
ethyl 2-[[27-(2-ethoxy-2-oxoethoxy)-26,28-dihydroxy-5,17-dinitro-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate
CID 5252540
26,28-dihydroxy-25,27-dimethoxy-17-nitropentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5-carbaldehyde
CID 11375915
N,N-dibenzyl-3,5-dinitroaniline
CID 7237184
5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-43-[(3-nitrophenyl)diazenyl]pentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-1(44),3(48),4,6,9,11,13(47),15,17,19(46),41(45),42-dodecaene-45,46,47,48-tetrol
CID 130450521
5,11,17-tris[(3,5-dinitrophenyl)diazenyl]-33-[(3-nitrophenyl)diazenyl]pentacyclo[29.3.1.13,7.19,13.115,19]octatriaconta-1(34),3(38),4,6,9,11,13(37),15,17,19(36),31(35),32-dodecaene-35,36,37,38-tetrol
CID 118684000
[27-hydroxy-28-(2-methylpropanoyloxy)-5-nitro-26-prop-2-enoxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl] benzoate
CID 102124313

Frequently Asked Questions

What is the IUPAC name of N-[17-[benzoyl(hydroxy)amino]-25,26,27,28-tetrahydroxy-11,23-dinitro-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-N-hydroxybenzamide?
The IUPAC name of N-[17-[benzoyl(hydroxy)amino]-25,26,27,28-tetrahydroxy-11,23-dinitro-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-N-hydroxybenzamide (CID 136862731) is N-[17-[benzoyl(hydroxy)amino]-25,26,27,28-tetrahydroxy-11,23-dinitro-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-N-hydroxybenzamide.
What is the SMILES notation for N-[17-[benzoyl(hydroxy)amino]-25,26,27,28-tetrahydroxy-11,23-dinitro-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-N-hydroxybenzamide?
The canonical SMILES for N-[17-[benzoyl(hydroxy)amino]-25,26,27,28-tetrahydroxy-11,23-dinitro-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-N-hydroxybenzamide is O=C(c1ccccc1)N(O)c1cc2c(O)c(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cc(N(O)C(=O)c3ccccc3)cc(c1O)Cc1cc([N+](=O)[O-])cc(c1O)C2.
What is the InChIKey of N-[17-[benzoyl(hydroxy)amino]-25,26,27,28-tetrahydroxy-11,23-dinitro-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-N-hydroxybenzamide?
The InChIKey is MVDYBLXEABZCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N4O12/c47-37-25-11-29-19-35(45(55)56)21-31(39(29)49)13-27-17-34(44(54)42(52)24-9-5-2-6-10-24)18-28(38(27)48)14-32-22-36(46(57)58)20-30(40(32)50)12-26(37)16-33(15-25)43(53)41(51)23-7-3-1-4-8-23/h1-10,15-22,47-50,53-54H,11-14H2.
What are the key properties of N-[17-[benzoyl(hydroxy)amino]-25,26,27,28-tetrahydroxy-11,23-dinitro-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-N-hydroxybenzamide?
N-[17-[benzoyl(hydroxy)amino]-25,26,27,28-tetrahydroxy-11,23-dinitro-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-N-hydroxybenzamide has a molecular weight of 784.73 g/mol, XLogP of 7.07, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[17-[benzoyl(hydroxy)amino]-25,26,27,28-tetrahydroxy-11,23-dinitro-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]-N-hydroxybenzamide is sourced from PubChem (CID 136862731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).