[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

C49H38N2O9 — CID 10724039

IUPAC[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
SMILESO=C(Oc1c2cc([N+](=O)[O-])cc1Cc1cccc(c1OCc1ccccc1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cccc(c1OCc1ccccc1)C2)c1ccccc1
InChIInChI=1S/C49H38N2O9/c52-45-39-22-35-18-10-20-37(46(35)58-30-32-12-4-1-5-13-32)24-41-28-44(51(56)57)29-42(48(41)60-49(53)34-16-8-3-9-17-34)25-38-21-11-19-36(23-40(45)27-43(26-39)50(54)55)47(38)59-31-33-14-6-2-7-15-33/h1-21,26-29,52H,22-25,30-31H2
InChIKeyXCVFDQWJSSPAMA-UHFFFAOYSA-N
MW798.85 g/mol
LogP10.26
Rot. Bonds10

About [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

[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 (PubChem CID 10724039) has the molecular formula C49H38N2O9 and a molecular weight of 798.85 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID10724039
Molecular FormulaC49H38N2O9
Molecular Weight798.85 g/mol
Exact Mass798.26
IUPAC Name[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
SMILESO=C(Oc1c2cc([N+](=O)[O-])cc1Cc1cccc(c1OCc1ccccc1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cccc(c1OCc1ccccc1)C2)c1ccccc1
InChIInChI=1S/C49H38N2O9/c52-45-39-22-35-18-10-20-37(46(35)58-30-32-12-4-1-5-13-32)24-41-28-44(51(56)57)29-42(48(41)60-49(53)34-16-8-3-9-17-34)25-38-21-11-19-36(23-40(45)27-43(26-39)50(54)55)47(38)59-31-33-14-6-2-7-15-33/h1-21,26-29,52H,22-25,30-31H2
InChIKeyXCVFDQWJSSPAMA-UHFFFAOYSA-N
XLogP10.26
TPSA151.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.85
LogP ≤ 510.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

2-[[27-(2-chloro-2-oxoethoxy)-11,23-dinitro-26,28-bis(phenylmethoxy)-25-pentacyclo[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-dodecaenyl]oxy]acetyl chloride
CID 101370351
23-[(4-nitrophenyl)diazenyl]-26,27,28-tris(phenylmethoxy)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-dodecaen-25-ol
CID 177443639
[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
(26-butoxy-28-phenylmethoxy-27-propoxy-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 10818607
17-nitro-26,28-bis(phenylmethoxy)-25,27-dipropoxypentacyclo[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 15444483
[27-acetyloxy-11,23-bis[(2,4-dinitrophenyl)diazenyl]-26,28-bis(phenylmethoxy)-25-pentacyclo[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-dodecaenyl] acetate
CID 101401850
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
25,26,27,28-tetraethoxy-5,17-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
CID 10532005
23-[[5-methyl-4-[(4-nitrophenyl)diazenyl]-1H-pyrazol-3-yl]diazenyl]-26,27,28-tris(phenylmethoxy)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-dodecaen-25-ol
CID 136776306
[26,28-dibenzoyloxy-27-hydroxy-11-[(E)-prop-1-enyl]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl] benzoate
CID 25266150
(26,27-dibenzoyloxy-5,11,17,23-tetratert-butyl-28-hydroxy-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) benzoate
CID 5147915
5,11,17,23-tetratert-butyl-27,28-bis(phenylmethoxy)pentacyclo[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-25,26-diol
CID 11388780

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(Oc1c2cc([N+](=O)[O-])cc1Cc1cccc(c1OCc1ccccc1)Cc1cc([N+](=O)[O-])cc(c1O)Cc1cccc(c1OCc1ccccc1)C2)c1ccccc1.
What is the InChIKey of [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?
The InChIKey is XCVFDQWJSSPAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38N2O9/c52-45-39-22-35-18-10-20-37(46(35)58-30-32-12-4-1-5-13-32)24-41-28-44(51(56)57)29-42(48(41)60-49(53)34-16-8-3-9-17-34)25-38-21-11-19-36(23-40(45)27-43(26-39)50(54)55)47(38)59-31-33-14-6-2-7-15-33/h1-21,26-29,52H,22-25,30-31H2.
What are the key properties of [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?
[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 has a molecular weight of 798.85 g/mol, XLogP of 10.26, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 10724039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).