4,5,10,11,16,17,22,23-octamethyl-28-[(4-nitrophenyl)methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,26,27-triol

C43H45NO6 — CID 15645368

IUPAC4,5,10,11,16,17,22,23-octamethyl-28-[(4-nitrophenyl)methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,26,27-triol
SMILESCc1cc2c(O)c(c1C)Cc1cc(C)c(C)c(c1O)Cc1cc(C)c(C)c(c1OCc1ccc([N+](=O)[O-])cc1)Cc1cc(C)c(C)c(c1O)C2
InChIInChI=1S/C43H45NO6/c1-22-13-31-17-37-27(6)24(3)15-33(42(37)47)19-39-29(8)25(4)16-34(43(39)50-21-30-9-11-35(12-10-30)44(48)49)20-38-28(7)23(2)14-32(41(38)46)18-36(26(22)5)40(31)45/h9-16,45-47H,17-21H2,1-8H3
InChIKeyIUFIXXONWRPENZ-UHFFFAOYSA-N
MW671.83 g/mol
LogP9.43
Rot. Bonds4

About 4,5,10,11,16,17,22,23-octamethyl-28-[(4-nitrophenyl)methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,26,27-triol

4,5,10,11,16,17,22,23-octamethyl-28-[(4-nitrophenyl)methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,26,27-triol (PubChem CID 15645368) has the molecular formula C43H45NO6 and a molecular weight of 671.83 g/mol. Its IUPAC name is 4,5,10,11,16,17,22,23-octamethyl-28-[(4-nitrophenyl)methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,26,27-triol.

Molecular Properties

Compound Name4,5,10,11,16,17,22,23-octamethyl-28-[(4-nitrophenyl)methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,26,27-triol
PubChem CID15645368
Molecular FormulaC43H45NO6
Molecular Weight671.83 g/mol
Exact Mass671.32
IUPAC Name4,5,10,11,16,17,22,23-octamethyl-28-[(4-nitrophenyl)methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,26,27-triol
SMILESCc1cc2c(O)c(c1C)Cc1cc(C)c(C)c(c1O)Cc1cc(C)c(C)c(c1OCc1ccc([N+](=O)[O-])cc1)Cc1cc(C)c(C)c(c1O)C2
InChIInChI=1S/C43H45NO6/c1-22-13-31-17-37-27(6)24(3)15-33(42(37)47)19-39-29(8)25(4)16-34(43(39)50-21-30-9-11-35(12-10-30)44(48)49)20-38-28(7)23(2)14-32(41(38)46)18-36(26(22)5)40(31)45/h9-16,45-47H,17-21H2,1-8H3
InChIKeyIUFIXXONWRPENZ-UHFFFAOYSA-N
XLogP9.43
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.83
LogP ≤ 59.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,5,10,11,16,17,22,23-octamethyl-28-[(4-nitrophenyl)methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,26,27-triol with MolForge

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Related Compounds

5-(bromomethyl)-1,3-dimethyl-2-[(4-nitrophenyl)methoxy]benzene
CID 43324538
1-methyl-3,5-dinitro-2-[(4-nitrophenyl)methoxy]benzene
CID 165364462
2-[[5,11,17,23-tetratert-butyl-26,28-bis[(4-nitrophenyl)methoxy]-27-(2-sulfanylethoxy)-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]oxy]ethanethiol
CID 102174529
4-bromo-1-methyl-2-[(4-nitrophenyl)methoxy]benzene
CID 107283936
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
4-[(4-nitrophenyl)methoxy]benzene-1,3-diol
CID 139941851
3-[(4-nitrophenyl)methoxy]benzene-1,2-diol
CID 139940676
[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
7-methoxy-8-[(4-nitrophenyl)methoxy]naphthalen-2-ol
CID 71568732
(4-nitrophenyl)methyl 4-[(2,6-dibromo-4-methylphenoxy)methyl]benzoate
CID 2383767
1-methyl-4-[(4-nitrophenoxy)methyl]benzene
CID 824912
1-[4-methyl-2-[(4-nitrophenyl)methoxy]phenyl]ethanone
CID 60701241

Frequently Asked Questions

What is the IUPAC name of 4,5,10,11,16,17,22,23-octamethyl-28-[(4-nitrophenyl)methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,26,27-triol?
The IUPAC name of 4,5,10,11,16,17,22,23-octamethyl-28-[(4-nitrophenyl)methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,26,27-triol (CID 15645368) is 4,5,10,11,16,17,22,23-octamethyl-28-[(4-nitrophenyl)methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,26,27-triol.
What is the SMILES notation for 4,5,10,11,16,17,22,23-octamethyl-28-[(4-nitrophenyl)methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,26,27-triol?
The canonical SMILES for 4,5,10,11,16,17,22,23-octamethyl-28-[(4-nitrophenyl)methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,26,27-triol is Cc1cc2c(O)c(c1C)Cc1cc(C)c(C)c(c1O)Cc1cc(C)c(C)c(c1OCc1ccc([N+](=O)[O-])cc1)Cc1cc(C)c(C)c(c1O)C2.
What is the InChIKey of 4,5,10,11,16,17,22,23-octamethyl-28-[(4-nitrophenyl)methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,26,27-triol?
The InChIKey is IUFIXXONWRPENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45NO6/c1-22-13-31-17-37-27(6)24(3)15-33(42(37)47)19-39-29(8)25(4)16-34(43(39)50-21-30-9-11-35(12-10-30)44(48)49)20-38-28(7)23(2)14-32(41(38)46)18-36(26(22)5)40(31)45/h9-16,45-47H,17-21H2,1-8H3.
What are the key properties of 4,5,10,11,16,17,22,23-octamethyl-28-[(4-nitrophenyl)methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,26,27-triol?
4,5,10,11,16,17,22,23-octamethyl-28-[(4-nitrophenyl)methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,26,27-triol has a molecular weight of 671.83 g/mol, XLogP of 9.43, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,10,11,16,17,22,23-octamethyl-28-[(4-nitrophenyl)methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaene-25,26,27-triol is sourced from PubChem (CID 15645368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).