[2,12,13-trihydroxy-5,9-dimethyl-12-(3-methyl-6-phenylhexyl)-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-7-tricyclo[7.3.1.01,6]tridec-10-enyl] cyclohexanecarboxylate

C74H92O7 — CID 163101903

IUPAC[2,12,13-trihydroxy-5,9-dimethyl-12-(3-methyl-6-phenylhexyl)-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-7-tricyclo[7.3.1.01,6]tridec-10-enyl] cyclohexanecarboxylate
SMILESCC(CCCc1ccccc1)CCC1(O)C=CC2(C)CC(OC(=O)C3CCCCC3)C3C(C)(C4CCC56CCC7CC8(c9ccccc9)CCCCC8c8ccc9cccc(c9c8C75)C6C4)CCC(O)C31C2(O)CCC1=CC(=O)OC1
InChIInChI=1S/C74H92O7/c1-48(17-15-20-49-18-7-4-8-19-49)30-39-72(78)42-41-68(2)46-60(81-67(77)52-21-9-5-10-22-52)66-69(3,36-34-61(75)74(66,72)73(68,79)40-31-50-43-62(76)80-47-50)55-33-38-70-37-32-53-45-71(54-24-11-6-12-25-54)35-14-13-27-58(71)57-29-28-51-23-16-26-56(59(70)44-55)63(51)64(57)65(53)70/h4,6-8,11-12,16,18-19,23-26,28-29,41-43,48,52-53,55,58-61,65-66,75,78-79H,5,9-10,13-15,17,20-22,27,30-40,44-47H2,1-3H3
InChIKeyYQHDNPWGCNKEJL-UHFFFAOYSA-N
MW1093.54 g/mol
LogP15.62
Rot. Bonds14

About [2,12,13-trihydroxy-5,9-dimethyl-12-(3-methyl-6-phenylhexyl)-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-7-tricyclo[7.3.1.01,6]tridec-10-enyl] cyclohexanecarboxylate

[2,12,13-trihydroxy-5,9-dimethyl-12-(3-methyl-6-phenylhexyl)-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-7-tricyclo[7.3.1.01,6]tridec-10-enyl] cyclohexanecarboxylate (PubChem CID 163101903) has the molecular formula C74H92O7 and a molecular weight of 1093.54 g/mol. Its IUPAC name is [2,12,13-trihydroxy-5,9-dimethyl-12-(3-methyl-6-phenylhexyl)-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-7-tricyclo[7.3.1.01,6]tridec-10-enyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2,12,13-trihydroxy-5,9-dimethyl-12-(3-methyl-6-phenylhexyl)-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-7-tricyclo[7.3.1.01,6]tridec-10-enyl] cyclohexanecarboxylate
PubChem CID163101903
Molecular FormulaC74H92O7
Molecular Weight1093.54 g/mol
Exact Mass1092.68
IUPAC Name[2,12,13-trihydroxy-5,9-dimethyl-12-(3-methyl-6-phenylhexyl)-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-7-tricyclo[7.3.1.01,6]tridec-10-enyl] cyclohexanecarboxylate
SMILESCC(CCCc1ccccc1)CCC1(O)C=CC2(C)CC(OC(=O)C3CCCCC3)C3C(C)(C4CCC56CCC7CC8(c9ccccc9)CCCCC8c8ccc9cccc(c9c8C75)C6C4)CCC(O)C31C2(O)CCC1=CC(=O)OC1
InChIInChI=1S/C74H92O7/c1-48(17-15-20-49-18-7-4-8-19-49)30-39-72(78)42-41-68(2)46-60(81-67(77)52-21-9-5-10-22-52)66-69(3,36-34-61(75)74(66,72)73(68,79)40-31-50-43-62(76)80-47-50)55-33-38-70-37-32-53-45-71(54-24-11-6-12-25-54)35-14-13-27-58(71)57-29-28-51-23-16-26-56(59(70)44-55)63(51)64(57)65(53)70/h4,6-8,11-12,16,18-19,23-26,28-29,41-43,48,52-53,55,58-61,65-66,75,78-79H,5,9-10,13-15,17,20-22,27,30-40,44-47H2,1-3H3
InChIKeyYQHDNPWGCNKEJL-UHFFFAOYSA-N
XLogP15.62
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.54
LogP ≤ 515.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2,12,13-trihydroxy-5,9-dimethyl-12-(3-methyl-6-phenylhexyl)-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-7-tricyclo[7.3.1.01,6]tridec-10-enyl] cyclohexanecarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2,12,13-trihydroxy-5,9-dimethyl-12-(3-methyl-6-phenylhexyl)-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-7-tricyclo[7.3.1.01,6]tridec-10-enyl] cyclohexanecarboxylate?
The IUPAC name of [2,12,13-trihydroxy-5,9-dimethyl-12-(3-methyl-6-phenylhexyl)-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-7-tricyclo[7.3.1.01,6]tridec-10-enyl] cyclohexanecarboxylate (CID 163101903) is [2,12,13-trihydroxy-5,9-dimethyl-12-(3-methyl-6-phenylhexyl)-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-7-tricyclo[7.3.1.01,6]tridec-10-enyl] cyclohexanecarboxylate.
What is the SMILES notation for [2,12,13-trihydroxy-5,9-dimethyl-12-(3-methyl-6-phenylhexyl)-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-7-tricyclo[7.3.1.01,6]tridec-10-enyl] cyclohexanecarboxylate?
The canonical SMILES for [2,12,13-trihydroxy-5,9-dimethyl-12-(3-methyl-6-phenylhexyl)-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-7-tricyclo[7.3.1.01,6]tridec-10-enyl] cyclohexanecarboxylate is CC(CCCc1ccccc1)CCC1(O)C=CC2(C)CC(OC(=O)C3CCCCC3)C3C(C)(C4CCC56CCC7CC8(c9ccccc9)CCCCC8c8ccc9cccc(c9c8C75)C6C4)CCC(O)C31C2(O)CCC1=CC(=O)OC1.
What is the InChIKey of [2,12,13-trihydroxy-5,9-dimethyl-12-(3-methyl-6-phenylhexyl)-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-7-tricyclo[7.3.1.01,6]tridec-10-enyl] cyclohexanecarboxylate?
The InChIKey is YQHDNPWGCNKEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H92O7/c1-48(17-15-20-49-18-7-4-8-19-49)30-39-72(78)42-41-68(2)46-60(81-67(77)52-21-9-5-10-22-52)66-69(3,36-34-61(75)74(66,72)73(68,79)40-31-50-43-62(76)80-47-50)55-33-38-70-37-32-53-45-71(54-24-11-6-12-25-54)35-14-13-27-58(71)57-29-28-51-23-16-26-56(59(70)44-55)63(51)64(57)65(53)70/h4,6-8,11-12,16,18-19,23-26,28-29,41-43,48,52-53,55,58-61,65-66,75,78-79H,5,9-10,13-15,17,20-22,27,30-40,44-47H2,1-3H3.
What are the key properties of [2,12,13-trihydroxy-5,9-dimethyl-12-(3-methyl-6-phenylhexyl)-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-7-tricyclo[7.3.1.01,6]tridec-10-enyl] cyclohexanecarboxylate?
[2,12,13-trihydroxy-5,9-dimethyl-12-(3-methyl-6-phenylhexyl)-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-7-tricyclo[7.3.1.01,6]tridec-10-enyl] cyclohexanecarboxylate has a molecular weight of 1093.54 g/mol, XLogP of 15.62, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,12,13-trihydroxy-5,9-dimethyl-12-(3-methyl-6-phenylhexyl)-13-[2-(5-oxo-2H-furan-3-yl)ethyl]-5-(23-phenyl-7-heptacyclo[12.10.3.04,9.04,25.010,27.017,26.018,23]heptacosa-10,12,14(27),15,17(26)-pentaenyl)-7-tricyclo[7.3.1.01,6]tridec-10-enyl] cyclohexanecarboxylate is sourced from PubChem (CID 163101903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).