[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

C58H44N8O14 — CID 101401850

About [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

[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 (PubChem CID 101401850) has the molecular formula C58H44N8O14 and a molecular weight of 1077.03 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 101401850
• Molecular Formula: C58H44N8O14
• Molecular Weight: 1077.03 g/mol
• Exact Mass: 1076.30
• IUPAC Name: [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
• SMILES: CC(=O)Oc1c2cc(/N=N/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc1Cc1cccc(c1OCc1ccccc1)Cc1cc(/N=N/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc(c1OC(C)=O)Cc1cccc(c1OCc1ccccc1)C2
• InChI: InChI=1S/C58H44N8O14/c1-35(67)79-57-43-23-39-15-9-17-41(55(39)77-33-37-11-5-3-6-12-37)25-45-29-48(60-62-52-22-20-50(64(71)72)32-54(52)66(75)76)30-46(58(45)80-36(2)68)26-42-18-10-16-40(56(42)78-34-38-13-7-4-8-14-38)24-44(57)28-47(27-43)59-61-51-21-19-49(63(69)70)31-53(51)65(73)74/h3-22,27-32H,23-26,33-34H2,1-2H3/b61-59+,62-60+
• InChIKey: KHQYWEXUPRPTHT-SETLJMOUSA-N
• XLogP: 13.84
• TPSA: 293.06 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.03
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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'}

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is CC(=O)Oc1c2cc(/N=N/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc1Cc1cccc(c1OCc1ccccc1)Cc1cc(/N=N/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc(c1OC(C)=O)Cc1cccc(c1OCc1ccccc1)C2.

What is the InChIKey of [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?

The InChIKey is KHQYWEXUPRPTHT-SETLJMOUSA-N. The full InChI is InChI=1S/C58H44N8O14/c1-35(67)79-57-43-23-39-15-9-17-41(55(39)77-33-37-11-5-3-6-12-37)25-45-29-48(60-62-52-22-20-50(64(71)72)32-54(52)66(75)76)30-46(58(45)80-36(2)68)26-42-18-10-16-40(56(42)78-34-38-13-7-4-8-14-38)24-44(57)28-47(27-43)59-61-51-21-19-49(63(69)70)31-53(51)65(73)74/h3-22,27-32H,23-26,33-34H2,1-2H3/b61-59+,62-60+.

What are the key properties of [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?

[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 has a molecular weight of 1077.03 g/mol, XLogP of 13.84, 16 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 101401850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).