[6,16,18-triacetyloxy-2,8,14,20-tetramethyl-10,12,22,24-tetrakis(phenylmethoxycarbonyloxy)-4-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] acetate

C72H64O20 — CID 100917143

IUPAC[6,16,18-triacetyloxy-2,8,14,20-tetramethyl-10,12,22,24-tetrakis(phenylmethoxycarbonyloxy)-4-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] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c2cc1C(C)c1cc(c(OC(=O)OCc3ccccc3)cc1OC(=O)OCc1ccccc1)C(C)c1cc(c(OC(C)=O)cc1OC(C)=O)C(C)c1cc(c(OC(=O)OCc3ccccc3)cc1OC(=O)OCc1ccccc1)C2C
InChIInChI=1S/C72H64O20/c1-41-53-29-54(62(86-46(6)74)33-61(53)85-45(5)73)42(2)59-32-60(68(92-72(80)84-40-52-27-19-12-20-28-52)36-67(59)91-71(79)83-39-51-25-17-11-18-26-51)44(4)56-30-55(63(87-47(7)75)34-64(56)88-48(8)76)43(3)58-31-57(41)65(89-69(77)81-37-49-21-13-9-14-22-49)35-66(58)90-70(78)82-38-50-23-15-10-16-24-50/h9-36,41-44H,37-40H2,1-8H3
InChIKeyYYINCEICUMCDNW-UHFFFAOYSA-N
MW1249.28 g/mol
LogP15.17
Rot. Bonds16

About [6,16,18-triacetyloxy-2,8,14,20-tetramethyl-10,12,22,24-tetrakis(phenylmethoxycarbonyloxy)-4-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] acetate

[6,16,18-triacetyloxy-2,8,14,20-tetramethyl-10,12,22,24-tetrakis(phenylmethoxycarbonyloxy)-4-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] acetate (PubChem CID 100917143) has the molecular formula C72H64O20 and a molecular weight of 1249.28 g/mol. Its IUPAC name is [6,16,18-triacetyloxy-2,8,14,20-tetramethyl-10,12,22,24-tetrakis(phenylmethoxycarbonyloxy)-4-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] acetate.

Molecular Properties

Compound Name[6,16,18-triacetyloxy-2,8,14,20-tetramethyl-10,12,22,24-tetrakis(phenylmethoxycarbonyloxy)-4-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] acetate
PubChem CID100917143
Molecular FormulaC72H64O20
Molecular Weight1249.28 g/mol
Exact Mass1248.40
IUPAC Name[6,16,18-triacetyloxy-2,8,14,20-tetramethyl-10,12,22,24-tetrakis(phenylmethoxycarbonyloxy)-4-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] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c2cc1C(C)c1cc(c(OC(=O)OCc3ccccc3)cc1OC(=O)OCc1ccccc1)C(C)c1cc(c(OC(C)=O)cc1OC(C)=O)C(C)c1cc(c(OC(=O)OCc3ccccc3)cc1OC(=O)OCc1ccccc1)C2C
InChIInChI=1S/C72H64O20/c1-41-53-29-54(62(86-46(6)74)33-61(53)85-45(5)73)42(2)59-32-60(68(92-72(80)84-40-52-27-19-12-20-28-52)36-67(59)91-71(79)83-39-51-25-17-11-18-26-51)44(4)56-30-55(63(87-47(7)75)34-64(56)88-48(8)76)43(3)58-31-57(41)65(89-69(77)81-37-49-21-13-9-14-22-49)35-66(58)90-70(78)82-38-50-23-15-10-16-24-50/h9-36,41-44H,37-40H2,1-8H3
InChIKeyYYINCEICUMCDNW-UHFFFAOYSA-N
XLogP15.17
TPSA247.32 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.28
LogP ≤ 515.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [6,16,18-triacetyloxy-2,8,14,20-tetramethyl-10,12,22,24-tetrakis(phenylmethoxycarbonyloxy)-4-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] acetate with MolForge

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Related Compounds

phenylmethoxycarbonyl acetate
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benzyl acetate;molecular nitrogen
CID 174861862
benzyl acetate;carbamic acid
CID 159542161
benzyl (2-nitrosophenyl) carbonate
CID 88882710
benzyl (2S)-2-acetyloxy-3-(3,4-diacetyloxyphenyl)propanoate
CID 141329588
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
benzyl (4-methylphenyl) carbonate
CID 118690287
benzyl [(1Z)-3-methylcyclopentadecen-1-yl] carbonate
CID 87587531
benzyl acetate;formonitrile
CID 175329925
benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid
CID 160645724

Frequently Asked Questions

What is the IUPAC name of [6,16,18-triacetyloxy-2,8,14,20-tetramethyl-10,12,22,24-tetrakis(phenylmethoxycarbonyloxy)-4-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] acetate?
The IUPAC name of [6,16,18-triacetyloxy-2,8,14,20-tetramethyl-10,12,22,24-tetrakis(phenylmethoxycarbonyloxy)-4-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] acetate (CID 100917143) is [6,16,18-triacetyloxy-2,8,14,20-tetramethyl-10,12,22,24-tetrakis(phenylmethoxycarbonyloxy)-4-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] acetate.
What is the SMILES notation for [6,16,18-triacetyloxy-2,8,14,20-tetramethyl-10,12,22,24-tetrakis(phenylmethoxycarbonyloxy)-4-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] acetate?
The canonical SMILES for [6,16,18-triacetyloxy-2,8,14,20-tetramethyl-10,12,22,24-tetrakis(phenylmethoxycarbonyloxy)-4-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] acetate is CC(=O)Oc1cc(OC(C)=O)c2cc1C(C)c1cc(c(OC(=O)OCc3ccccc3)cc1OC(=O)OCc1ccccc1)C(C)c1cc(c(OC(C)=O)cc1OC(C)=O)C(C)c1cc(c(OC(=O)OCc3ccccc3)cc1OC(=O)OCc1ccccc1)C2C.
What is the InChIKey of [6,16,18-triacetyloxy-2,8,14,20-tetramethyl-10,12,22,24-tetrakis(phenylmethoxycarbonyloxy)-4-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] acetate?
The InChIKey is YYINCEICUMCDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H64O20/c1-41-53-29-54(62(86-46(6)74)33-61(53)85-45(5)73)42(2)59-32-60(68(92-72(80)84-40-52-27-19-12-20-28-52)36-67(59)91-71(79)83-39-51-25-17-11-18-26-51)44(4)56-30-55(63(87-47(7)75)34-64(56)88-48(8)76)43(3)58-31-57(41)65(89-69(77)81-37-49-21-13-9-14-22-49)35-66(58)90-70(78)82-38-50-23-15-10-16-24-50/h9-36,41-44H,37-40H2,1-8H3.
What are the key properties of [6,16,18-triacetyloxy-2,8,14,20-tetramethyl-10,12,22,24-tetrakis(phenylmethoxycarbonyloxy)-4-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] acetate?
[6,16,18-triacetyloxy-2,8,14,20-tetramethyl-10,12,22,24-tetrakis(phenylmethoxycarbonyloxy)-4-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] acetate has a molecular weight of 1249.28 g/mol, XLogP of 15.17, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [6,16,18-triacetyloxy-2,8,14,20-tetramethyl-10,12,22,24-tetrakis(phenylmethoxycarbonyloxy)-4-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] acetate is sourced from PubChem (CID 100917143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).