1-[4-[15-(4-acetylphenyl)-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]ethanone

C74H82O6 — CID 102473452

IUPAC1-[4-[15-(4-acetylphenyl)-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]ethanone
SMILESCCCCCCOc1ccc(-c2c(-c3ccc(C(C)=O)cc3)c3cc4c(-c5ccc(C(C)=O)cc5)c(-c5ccc(OCCCCCC)c(OCCCCCC)c5)c5ccccc5c4cc3c3ccccc23)cc1OCCCCCC
InChIInChI=1S/C74H82O6/c1-7-11-15-23-43-77-67-41-39-57(47-69(67)79-45-25-17-13-9-3)73-61-29-21-19-27-59(61)63-49-64-60-28-20-22-30-62(60)74(58-40-42-68(78-44-24-16-12-8-2)70(48-58)80-46-26-18-14-10-4)72(56-37-33-54(34-38-56)52(6)76)66(64)50-65(63)71(73)55-35-31-53(32-36-55)51(5)75/h19-22,27-42,47-50H,7-18,23-26,43-46H2,1-6H3
InChIKeyMPMUSBQLKHIOJI-UHFFFAOYSA-N
MW1067.46 g/mol
LogP21.21
Rot. Bonds30

About 1-[4-[15-(4-acetylphenyl)-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]ethanone

1-[4-[15-(4-acetylphenyl)-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]ethanone (PubChem CID 102473452) has the molecular formula C74H82O6 and a molecular weight of 1067.46 g/mol. Its IUPAC name is 1-[4-[15-(4-acetylphenyl)-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[15-(4-acetylphenyl)-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]ethanone
PubChem CID102473452
Molecular FormulaC74H82O6
Molecular Weight1067.46 g/mol
Exact Mass1066.61
IUPAC Name1-[4-[15-(4-acetylphenyl)-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]ethanone
SMILESCCCCCCOc1ccc(-c2c(-c3ccc(C(C)=O)cc3)c3cc4c(-c5ccc(C(C)=O)cc5)c(-c5ccc(OCCCCCC)c(OCCCCCC)c5)c5ccccc5c4cc3c3ccccc23)cc1OCCCCCC
InChIInChI=1S/C74H82O6/c1-7-11-15-23-43-77-67-41-39-57(47-69(67)79-45-25-17-13-9-3)73-61-29-21-19-27-59(61)63-49-64-60-28-20-22-30-62(60)74(58-40-42-68(78-44-24-16-12-8-2)70(48-58)80-46-26-18-14-10-4)72(56-37-33-54(34-38-56)52(6)76)66(64)50-65(63)71(73)55-35-31-53(32-36-55)51(5)75/h19-22,27-42,47-50H,7-18,23-26,43-46H2,1-6H3
InChIKeyMPMUSBQLKHIOJI-UHFFFAOYSA-N
XLogP21.21
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.46
LogP ≤ 521.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-[4-[15-(4-acetylphenyl)-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[15-(4-acetylphenyl)-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]ethanone?
The IUPAC name of 1-[4-[15-(4-acetylphenyl)-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]ethanone (CID 102473452) is 1-[4-[15-(4-acetylphenyl)-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[15-(4-acetylphenyl)-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[15-(4-acetylphenyl)-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]ethanone is CCCCCCOc1ccc(-c2c(-c3ccc(C(C)=O)cc3)c3cc4c(-c5ccc(C(C)=O)cc5)c(-c5ccc(OCCCCCC)c(OCCCCCC)c5)c5ccccc5c4cc3c3ccccc23)cc1OCCCCCC.
What is the InChIKey of 1-[4-[15-(4-acetylphenyl)-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]ethanone?
The InChIKey is MPMUSBQLKHIOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H82O6/c1-7-11-15-23-43-77-67-41-39-57(47-69(67)79-45-25-17-13-9-3)73-61-29-21-19-27-59(61)63-49-64-60-28-20-22-30-62(60)74(58-40-42-68(78-44-24-16-12-8-2)70(48-58)80-46-26-18-14-10-4)72(56-37-33-54(34-38-56)52(6)76)66(64)50-65(63)71(73)55-35-31-53(32-36-55)51(5)75/h19-22,27-42,47-50H,7-18,23-26,43-46H2,1-6H3.
What are the key properties of 1-[4-[15-(4-acetylphenyl)-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]ethanone?
1-[4-[15-(4-acetylphenyl)-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]ethanone has a molecular weight of 1067.46 g/mol, XLogP of 21.21, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[15-(4-acetylphenyl)-10,16-bis(3,4-dihexoxyphenyl)-11-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl]phenyl]ethanone is sourced from PubChem (CID 102473452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).