2-[5-[21-[5-[2-carboxy-5-(3-prop-2-enoyloxypropoxy)phenyl]pent-1-ynyl]-12,15-dioxapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3(8),4,6,9,17,19(24),20,22-decaen-6-yl]pent-4-ynyl]-4-(3-prop-2-enoyloxypropoxy)benzoic acid

C58H52O12 — CID 87541882

IUPAC2-[5-[21-[5-[2-carboxy-5-(3-prop-2-enoyloxypropoxy)phenyl]pent-1-ynyl]-12,15-dioxapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3(8),4,6,9,17,19(24),20,22-decaen-6-yl]pent-4-ynyl]-4-(3-prop-2-enoyloxypropoxy)benzoic acid
SMILESC=CC(=O)OCCCOc1ccc(C(=O)O)c(CCCC#Cc2ccc3c4c(ccc3c2)OCCOc2ccc3cc(C#CCCCc5cc(OCCCOC(=O)C=C)ccc5C(=O)O)ccc3c2-4)c1
InChIInChI=1S/C58H52O12/c1-3-53(59)69-31-11-29-65-45-21-25-49(57(61)62)41(37-45)15-9-5-7-13-39-17-23-47-43(35-39)19-27-51-55(47)56-48-24-18-40(36-44(48)20-28-52(56)68-34-33-67-51)14-8-6-10-16-42-38-46(22-26-50(42)58(63)64)66-30-12-32-70-54(60)4-2/h3-4,17-28,35-38H,1-2,5-6,9-12,15-16,29-34H2,(H,61,62)(H,63,64)
InChIKeyPWZODVHNSQAMEY-UHFFFAOYSA-N
MW941.04 g/mol
LogP10.57
Rot. Bonds20

About 2-[5-[21-[5-[2-carboxy-5-(3-prop-2-enoyloxypropoxy)phenyl]pent-1-ynyl]-12,15-dioxapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3(8),4,6,9,17,19(24),20,22-decaen-6-yl]pent-4-ynyl]-4-(3-prop-2-enoyloxypropoxy)benzoic acid

2-[5-[21-[5-[2-carboxy-5-(3-prop-2-enoyloxypropoxy)phenyl]pent-1-ynyl]-12,15-dioxapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3(8),4,6,9,17,19(24),20,22-decaen-6-yl]pent-4-ynyl]-4-(3-prop-2-enoyloxypropoxy)benzoic acid (PubChem CID 87541882) has the molecular formula C58H52O12 and a molecular weight of 941.04 g/mol. Its IUPAC name is 2-[5-[21-[5-[2-carboxy-5-(3-prop-2-enoyloxypropoxy)phenyl]pent-1-ynyl]-12,15-dioxapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3(8),4,6,9,17,19(24),20,22-decaen-6-yl]pent-4-ynyl]-4-(3-prop-2-enoyloxypropoxy)benzoic acid.

Molecular Properties

Compound Name2-[5-[21-[5-[2-carboxy-5-(3-prop-2-enoyloxypropoxy)phenyl]pent-1-ynyl]-12,15-dioxapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3(8),4,6,9,17,19(24),20,22-decaen-6-yl]pent-4-ynyl]-4-(3-prop-2-enoyloxypropoxy)benzoic acid
PubChem CID87541882
Molecular FormulaC58H52O12
Molecular Weight941.04 g/mol
Exact Mass940.35
IUPAC Name2-[5-[21-[5-[2-carboxy-5-(3-prop-2-enoyloxypropoxy)phenyl]pent-1-ynyl]-12,15-dioxapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3(8),4,6,9,17,19(24),20,22-decaen-6-yl]pent-4-ynyl]-4-(3-prop-2-enoyloxypropoxy)benzoic acid
SMILESC=CC(=O)OCCCOc1ccc(C(=O)O)c(CCCC#Cc2ccc3c4c(ccc3c2)OCCOc2ccc3cc(C#CCCCc5cc(OCCCOC(=O)C=C)ccc5C(=O)O)ccc3c2-4)c1
InChIInChI=1S/C58H52O12/c1-3-53(59)69-31-11-29-65-45-21-25-49(57(61)62)41(37-45)15-9-5-7-13-39-17-23-47-43(35-39)19-27-51-55(47)56-48-24-18-40(36-44(48)20-28-52(56)68-34-33-67-51)14-8-6-10-16-42-38-46(22-26-50(42)58(63)64)66-30-12-32-70-54(60)4-2/h3-4,17-28,35-38H,1-2,5-6,9-12,15-16,29-34H2,(H,61,62)(H,63,64)
InChIKeyPWZODVHNSQAMEY-UHFFFAOYSA-N
XLogP10.57
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.04
LogP ≤ 510.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[5-[21-[5-[2-carboxy-5-(3-prop-2-enoyloxypropoxy)phenyl]pent-1-ynyl]-12,15-dioxapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3(8),4,6,9,17,19(24),20,22-decaen-6-yl]pent-4-ynyl]-4-(3-prop-2-enoyloxypropoxy)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[21-[5-[2-carboxy-5-(3-prop-2-enoyloxypropoxy)phenyl]pent-1-ynyl]-12,15-dioxapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3(8),4,6,9,17,19(24),20,22-decaen-6-yl]pent-4-ynyl]-4-(3-prop-2-enoyloxypropoxy)benzoic acid?
The IUPAC name of 2-[5-[21-[5-[2-carboxy-5-(3-prop-2-enoyloxypropoxy)phenyl]pent-1-ynyl]-12,15-dioxapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3(8),4,6,9,17,19(24),20,22-decaen-6-yl]pent-4-ynyl]-4-(3-prop-2-enoyloxypropoxy)benzoic acid (CID 87541882) is 2-[5-[21-[5-[2-carboxy-5-(3-prop-2-enoyloxypropoxy)phenyl]pent-1-ynyl]-12,15-dioxapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3(8),4,6,9,17,19(24),20,22-decaen-6-yl]pent-4-ynyl]-4-(3-prop-2-enoyloxypropoxy)benzoic acid.
What is the SMILES notation for 2-[5-[21-[5-[2-carboxy-5-(3-prop-2-enoyloxypropoxy)phenyl]pent-1-ynyl]-12,15-dioxapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3(8),4,6,9,17,19(24),20,22-decaen-6-yl]pent-4-ynyl]-4-(3-prop-2-enoyloxypropoxy)benzoic acid?
The canonical SMILES for 2-[5-[21-[5-[2-carboxy-5-(3-prop-2-enoyloxypropoxy)phenyl]pent-1-ynyl]-12,15-dioxapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3(8),4,6,9,17,19(24),20,22-decaen-6-yl]pent-4-ynyl]-4-(3-prop-2-enoyloxypropoxy)benzoic acid is C=CC(=O)OCCCOc1ccc(C(=O)O)c(CCCC#Cc2ccc3c4c(ccc3c2)OCCOc2ccc3cc(C#CCCCc5cc(OCCCOC(=O)C=C)ccc5C(=O)O)ccc3c2-4)c1.
What is the InChIKey of 2-[5-[21-[5-[2-carboxy-5-(3-prop-2-enoyloxypropoxy)phenyl]pent-1-ynyl]-12,15-dioxapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3(8),4,6,9,17,19(24),20,22-decaen-6-yl]pent-4-ynyl]-4-(3-prop-2-enoyloxypropoxy)benzoic acid?
The InChIKey is PWZODVHNSQAMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H52O12/c1-3-53(59)69-31-11-29-65-45-21-25-49(57(61)62)41(37-45)15-9-5-7-13-39-17-23-47-43(35-39)19-27-51-55(47)56-48-24-18-40(36-44(48)20-28-52(56)68-34-33-67-51)14-8-6-10-16-42-38-46(22-26-50(42)58(63)64)66-30-12-32-70-54(60)4-2/h3-4,17-28,35-38H,1-2,5-6,9-12,15-16,29-34H2,(H,61,62)(H,63,64).
What are the key properties of 2-[5-[21-[5-[2-carboxy-5-(3-prop-2-enoyloxypropoxy)phenyl]pent-1-ynyl]-12,15-dioxapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3(8),4,6,9,17,19(24),20,22-decaen-6-yl]pent-4-ynyl]-4-(3-prop-2-enoyloxypropoxy)benzoic acid?
2-[5-[21-[5-[2-carboxy-5-(3-prop-2-enoyloxypropoxy)phenyl]pent-1-ynyl]-12,15-dioxapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3(8),4,6,9,17,19(24),20,22-decaen-6-yl]pent-4-ynyl]-4-(3-prop-2-enoyloxypropoxy)benzoic acid has a molecular weight of 941.04 g/mol, XLogP of 10.57, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[21-[5-[2-carboxy-5-(3-prop-2-enoyloxypropoxy)phenyl]pent-1-ynyl]-12,15-dioxapentacyclo[14.8.0.02,11.03,8.019,24]tetracosa-1(16),2(11),3(8),4,6,9,17,19(24),20,22-decaen-6-yl]pent-4-ynyl]-4-(3-prop-2-enoyloxypropoxy)benzoic acid is sourced from PubChem (CID 87541882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).