[4,8,10,14,16,20,22-heptaacetyloxy-6,18-bis(4-acetyloxyphenyl)-12,24-bis(4-nitrophenyl)-2-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-dodecaenyl] acetate

C72H58N2O24 — CID 100960412

IUPAC[4,8,10,14,16,20,22-heptaacetyloxy-6,18-bis(4-acetyloxyphenyl)-12,24-bis(4-nitrophenyl)-2-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-dodecaenyl] acetate
SMILESCC(=O)Oc1ccc(-c2cc(OC(C)=O)c3cc2C(OC(C)=O)c2cc(c(-c4ccc([N+](=O)[O-])cc4)cc2OC(C)=O)C(OC(C)=O)c2cc(c(-c4ccc(OC(C)=O)cc4)cc2OC(C)=O)C(OC(C)=O)c2cc(c(-c4ccc([N+](=O)[O-])cc4)cc2OC(C)=O)C3OC(C)=O)cc1
InChIInChI=1S/C72H58N2O24/c1-35(75)89-51-23-15-47(16-24-51)55-33-67(93-39(5)79)63-29-59(55)71(97-43(9)83)61-27-57(53(31-65(61)91-37(3)77)45-11-19-49(20-12-45)73(85)86)70(96-42(8)82)64-30-60(56(34-68(64)94-40(6)80)48-17-25-52(26-18-48)90-36(2)76)72(98-44(10)84)62-28-58(69(63)95-41(7)81)54(32-66(62)92-38(4)78)46-13-21-50(22-14-46)74(87)88/h11-34,69-72H,1-10H3
InChIKeyKUTOCOWGGMJWEE-UHFFFAOYSA-N
MW1335.25 g/mol
LogP12.65
Rot. Bonds16

About [4,8,10,14,16,20,22-heptaacetyloxy-6,18-bis(4-acetyloxyphenyl)-12,24-bis(4-nitrophenyl)-2-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-dodecaenyl] acetate

[4,8,10,14,16,20,22-heptaacetyloxy-6,18-bis(4-acetyloxyphenyl)-12,24-bis(4-nitrophenyl)-2-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-dodecaenyl] acetate (PubChem CID 100960412) has the molecular formula C72H58N2O24 and a molecular weight of 1335.25 g/mol. Its IUPAC name is [4,8,10,14,16,20,22-heptaacetyloxy-6,18-bis(4-acetyloxyphenyl)-12,24-bis(4-nitrophenyl)-2-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-dodecaenyl] acetate.

Molecular Properties

Compound Name[4,8,10,14,16,20,22-heptaacetyloxy-6,18-bis(4-acetyloxyphenyl)-12,24-bis(4-nitrophenyl)-2-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-dodecaenyl] acetate
PubChem CID100960412
Molecular FormulaC72H58N2O24
Molecular Weight1335.25 g/mol
Exact Mass1334.34
IUPAC Name[4,8,10,14,16,20,22-heptaacetyloxy-6,18-bis(4-acetyloxyphenyl)-12,24-bis(4-nitrophenyl)-2-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-dodecaenyl] acetate
SMILESCC(=O)Oc1ccc(-c2cc(OC(C)=O)c3cc2C(OC(C)=O)c2cc(c(-c4ccc([N+](=O)[O-])cc4)cc2OC(C)=O)C(OC(C)=O)c2cc(c(-c4ccc(OC(C)=O)cc4)cc2OC(C)=O)C(OC(C)=O)c2cc(c(-c4ccc([N+](=O)[O-])cc4)cc2OC(C)=O)C3OC(C)=O)cc1
InChIInChI=1S/C72H58N2O24/c1-35(75)89-51-23-15-47(16-24-51)55-33-67(93-39(5)79)63-29-59(55)71(97-43(9)83)61-27-57(53(31-65(61)91-37(3)77)45-11-19-49(20-12-45)73(85)86)70(96-42(8)82)64-30-60(56(34-68(64)94-40(6)80)48-17-25-52(26-18-48)90-36(2)76)72(98-44(10)84)62-28-58(69(63)95-41(7)81)54(32-66(62)92-38(4)78)46-13-21-50(22-14-46)74(87)88/h11-34,69-72H,1-10H3
InChIKeyKUTOCOWGGMJWEE-UHFFFAOYSA-N
XLogP12.65
TPSA349.28 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001335.25
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 [4,8,10,14,16,20,22-heptaacetyloxy-6,18-bis(4-acetyloxyphenyl)-12,24-bis(4-nitrophenyl)-2-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-dodecaenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4,8,10,14,16,20,22-heptaacetyloxy-6,18-bis(4-acetyloxyphenyl)-12,24-bis(4-nitrophenyl)-2-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-dodecaenyl] acetate?
The IUPAC name of [4,8,10,14,16,20,22-heptaacetyloxy-6,18-bis(4-acetyloxyphenyl)-12,24-bis(4-nitrophenyl)-2-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-dodecaenyl] acetate (CID 100960412) is [4,8,10,14,16,20,22-heptaacetyloxy-6,18-bis(4-acetyloxyphenyl)-12,24-bis(4-nitrophenyl)-2-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-dodecaenyl] acetate.
What is the SMILES notation for [4,8,10,14,16,20,22-heptaacetyloxy-6,18-bis(4-acetyloxyphenyl)-12,24-bis(4-nitrophenyl)-2-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-dodecaenyl] acetate?
The canonical SMILES for [4,8,10,14,16,20,22-heptaacetyloxy-6,18-bis(4-acetyloxyphenyl)-12,24-bis(4-nitrophenyl)-2-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-dodecaenyl] acetate is CC(=O)Oc1ccc(-c2cc(OC(C)=O)c3cc2C(OC(C)=O)c2cc(c(-c4ccc([N+](=O)[O-])cc4)cc2OC(C)=O)C(OC(C)=O)c2cc(c(-c4ccc(OC(C)=O)cc4)cc2OC(C)=O)C(OC(C)=O)c2cc(c(-c4ccc([N+](=O)[O-])cc4)cc2OC(C)=O)C3OC(C)=O)cc1.
What is the InChIKey of [4,8,10,14,16,20,22-heptaacetyloxy-6,18-bis(4-acetyloxyphenyl)-12,24-bis(4-nitrophenyl)-2-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-dodecaenyl] acetate?
The InChIKey is KUTOCOWGGMJWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H58N2O24/c1-35(75)89-51-23-15-47(16-24-51)55-33-67(93-39(5)79)63-29-59(55)71(97-43(9)83)61-27-57(53(31-65(61)91-37(3)77)45-11-19-49(20-12-45)73(85)86)70(96-42(8)82)64-30-60(56(34-68(64)94-40(6)80)48-17-25-52(26-18-48)90-36(2)76)72(98-44(10)84)62-28-58(69(63)95-41(7)81)54(32-66(62)92-38(4)78)46-13-21-50(22-14-46)74(87)88/h11-34,69-72H,1-10H3.
What are the key properties of [4,8,10,14,16,20,22-heptaacetyloxy-6,18-bis(4-acetyloxyphenyl)-12,24-bis(4-nitrophenyl)-2-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-dodecaenyl] acetate?
[4,8,10,14,16,20,22-heptaacetyloxy-6,18-bis(4-acetyloxyphenyl)-12,24-bis(4-nitrophenyl)-2-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-dodecaenyl] acetate has a molecular weight of 1335.25 g/mol, XLogP of 12.65, 16 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [4,8,10,14,16,20,22-heptaacetyloxy-6,18-bis(4-acetyloxyphenyl)-12,24-bis(4-nitrophenyl)-2-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-dodecaenyl] acetate is sourced from PubChem (CID 100960412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).