4-[3-[13-hydroxy-16-[3-(4-oxocyclohexa-1,5-dien-1-yl)-5-phenylphenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-10-yl]-5-phenylphenyl]cyclohexa-2,4-dien-1-one

C56H45O5P — CID 172878410

IUPAC4-[3-[13-hydroxy-16-[3-(4-oxocyclohexa-1,5-dien-1-yl)-5-phenylphenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-10-yl]-5-phenylphenyl]cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC(c2cc(-c3ccccc3)cc(-c3cc4c(c5c3op(O)oc3c(-c6cc(C7=CCC(=O)C=C7)cc(-c7ccccc7)c6)cc6c(c35)CCCC6)CCCC4)c2)=CC1
InChIInChI=1S/C56H45O5P/c57-47-23-19-37(20-24-47)43-27-41(35-11-3-1-4-12-35)29-45(31-43)51-33-39-15-7-9-17-49(39)53-54-50-18-10-8-16-40(50)34-52(56(54)61-62(59)60-55(51)53)46-30-42(36-13-5-2-6-14-36)28-44(32-46)38-21-25-48(58)26-22-38/h1-6,11-14,19-23,25,27-34,59H,7-10,15-18,24,26H2
InChIKeyPKHAWHZBHIJSBT-UHFFFAOYSA-N
MW828.95 g/mol
LogP14.30
Rot. Bonds6

About 4-[3-[13-hydroxy-16-[3-(4-oxocyclohexa-1,5-dien-1-yl)-5-phenylphenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-10-yl]-5-phenylphenyl]cyclohexa-2,4-dien-1-one

4-[3-[13-hydroxy-16-[3-(4-oxocyclohexa-1,5-dien-1-yl)-5-phenylphenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-10-yl]-5-phenylphenyl]cyclohexa-2,4-dien-1-one (PubChem CID 172878410) has the molecular formula C56H45O5P and a molecular weight of 828.95 g/mol. Its IUPAC name is 4-[3-[13-hydroxy-16-[3-(4-oxocyclohexa-1,5-dien-1-yl)-5-phenylphenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-10-yl]-5-phenylphenyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-[3-[13-hydroxy-16-[3-(4-oxocyclohexa-1,5-dien-1-yl)-5-phenylphenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-10-yl]-5-phenylphenyl]cyclohexa-2,4-dien-1-one
PubChem CID172878410
Molecular FormulaC56H45O5P
Molecular Weight828.95 g/mol
Exact Mass828.30
IUPAC Name4-[3-[13-hydroxy-16-[3-(4-oxocyclohexa-1,5-dien-1-yl)-5-phenylphenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-10-yl]-5-phenylphenyl]cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC(c2cc(-c3ccccc3)cc(-c3cc4c(c5c3op(O)oc3c(-c6cc(C7=CCC(=O)C=C7)cc(-c7ccccc7)c6)cc6c(c35)CCCC6)CCCC4)c2)=CC1
InChIInChI=1S/C56H45O5P/c57-47-23-19-37(20-24-47)43-27-41(35-11-3-1-4-12-35)29-45(31-43)51-33-39-15-7-9-17-49(39)53-54-50-18-10-8-16-40(50)34-52(56(54)61-62(59)60-55(51)53)46-30-42(36-13-5-2-6-14-36)28-44(32-46)38-21-25-48(58)26-22-38/h1-6,11-14,19-23,25,27-34,59H,7-10,15-18,24,26H2
InChIKeyPKHAWHZBHIJSBT-UHFFFAOYSA-N
XLogP14.30
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.95
LogP ≤ 514.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[3-[13-hydroxy-16-[3-(4-oxocyclohexa-1,5-dien-1-yl)-5-phenylphenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-10-yl]-5-phenylphenyl]cyclohexa-2,4-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[13-hydroxy-16-[3-(4-oxocyclohexa-1,5-dien-1-yl)-5-phenylphenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-10-yl]-5-phenylphenyl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 4-[3-[13-hydroxy-16-[3-(4-oxocyclohexa-1,5-dien-1-yl)-5-phenylphenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-10-yl]-5-phenylphenyl]cyclohexa-2,4-dien-1-one (CID 172878410) is 4-[3-[13-hydroxy-16-[3-(4-oxocyclohexa-1,5-dien-1-yl)-5-phenylphenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-10-yl]-5-phenylphenyl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-[3-[13-hydroxy-16-[3-(4-oxocyclohexa-1,5-dien-1-yl)-5-phenylphenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-10-yl]-5-phenylphenyl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-[3-[13-hydroxy-16-[3-(4-oxocyclohexa-1,5-dien-1-yl)-5-phenylphenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-10-yl]-5-phenylphenyl]cyclohexa-2,4-dien-1-one is O=C1C=CC(c2cc(-c3ccccc3)cc(-c3cc4c(c5c3op(O)oc3c(-c6cc(C7=CCC(=O)C=C7)cc(-c7ccccc7)c6)cc6c(c35)CCCC6)CCCC4)c2)=CC1.
What is the InChIKey of 4-[3-[13-hydroxy-16-[3-(4-oxocyclohexa-1,5-dien-1-yl)-5-phenylphenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-10-yl]-5-phenylphenyl]cyclohexa-2,4-dien-1-one?
The InChIKey is PKHAWHZBHIJSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H45O5P/c57-47-23-19-37(20-24-47)43-27-41(35-11-3-1-4-12-35)29-45(31-43)51-33-39-15-7-9-17-49(39)53-54-50-18-10-8-16-40(50)34-52(56(54)61-62(59)60-55(51)53)46-30-42(36-13-5-2-6-14-36)28-44(32-46)38-21-25-48(58)26-22-38/h1-6,11-14,19-23,25,27-34,59H,7-10,15-18,24,26H2.
What are the key properties of 4-[3-[13-hydroxy-16-[3-(4-oxocyclohexa-1,5-dien-1-yl)-5-phenylphenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-10-yl]-5-phenylphenyl]cyclohexa-2,4-dien-1-one?
4-[3-[13-hydroxy-16-[3-(4-oxocyclohexa-1,5-dien-1-yl)-5-phenylphenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-10-yl]-5-phenylphenyl]cyclohexa-2,4-dien-1-one has a molecular weight of 828.95 g/mol, XLogP of 14.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[13-hydroxy-16-[3-(4-oxocyclohexa-1,5-dien-1-yl)-5-phenylphenyl]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-10-yl]-5-phenylphenyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 172878410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).