[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

C42H37NO8 — CID 102124313

IUPAC[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
SMILESC=CCOc1c2cccc1Cc1cccc(c1OC(=O)c1ccccc1)Cc1cc([N+](=O)[O-])cc(c1OC(=O)C(C)C)Cc1cccc(c1O)C2
InChIInChI=1S/C42H37NO8/c1-4-19-49-38-30-15-9-16-31(38)22-32-17-10-18-33(39(32)51-42(46)27-11-6-5-7-12-27)23-35-25-36(43(47)48)24-34(40(35)50-41(45)26(2)3)21-29-14-8-13-28(20-30)37(29)44/h4-18,24-26,44H,1,19-23H2,2-3H3
InChIKeyFHTQEIFETQPJOK-UHFFFAOYSA-N
MW683.76 g/mol
LogP8.32
Rot. Bonds8

About [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

[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 (PubChem CID 102124313) has the molecular formula C42H37NO8 and a molecular weight of 683.76 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID102124313
Molecular FormulaC42H37NO8
Molecular Weight683.76 g/mol
Exact Mass683.25
IUPAC Name[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
SMILESC=CCOc1c2cccc1Cc1cccc(c1OC(=O)c1ccccc1)Cc1cc([N+](=O)[O-])cc(c1OC(=O)C(C)C)Cc1cccc(c1O)C2
InChIInChI=1S/C42H37NO8/c1-4-19-49-38-30-15-9-16-31(38)22-32-17-10-18-33(39(32)51-42(46)27-11-6-5-7-12-27)23-35-25-36(43(47)48)24-34(40(35)50-41(45)26(2)3)21-29-14-8-13-28(20-30)37(29)44/h4-18,24-26,44H,1,19-23H2,2-3H3
InChIKeyFHTQEIFETQPJOK-UHFFFAOYSA-N
XLogP8.32
TPSA125.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.76
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-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 with MolForge

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Related Compounds

[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
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
[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
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
(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
[26,28-dihydroxy-27-(3,4,5-trihydroxybenzoyl)oxy-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] 3,4,5-trihydroxybenzoate
CID 10509131
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
11,23-bis[(4-nitrophenyl)diazenyl]-26,28-dipropoxypentacyclo[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-25,27-diol
CID 135490986
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
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
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CCOc1c2cccc1Cc1cccc(c1OC(=O)c1ccccc1)Cc1cc([N+](=O)[O-])cc(c1OC(=O)C(C)C)Cc1cccc(c1O)C2.
What is the InChIKey of [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?
The InChIKey is FHTQEIFETQPJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37NO8/c1-4-19-49-38-30-15-9-16-31(38)22-32-17-10-18-33(39(32)51-42(46)27-11-6-5-7-12-27)23-35-25-36(43(47)48)24-34(40(35)50-41(45)26(2)3)21-29-14-8-13-28(20-30)37(29)44/h4-18,24-26,44H,1,19-23H2,2-3H3.
What are the key properties of [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?
[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 has a molecular weight of 683.76 g/mol, XLogP of 8.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 102124313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).