18-methoxy-5,5-bis(4-methoxyphenyl)-10-methyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-ol

C39H36O5 — CID 67476635

IUPAC18-methoxy-5,5-bis(4-methoxyphenyl)-10-methyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-ol
SMILESCCCC1(O)c2cc(OC)ccc2-c2c1c1c(c3cc(C)ccc23)OC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C=C1
InChIInChI=1S/C39H36O5/c1-6-20-38(40)34-23-29(43-5)16-18-31(34)35-30-17-7-24(2)22-33(30)37-32(36(35)38)19-21-39(44-37,25-8-12-27(41-3)13-9-25)26-10-14-28(42-4)15-11-26/h7-19,21-23,40H,6,20H2,1-5H3
InChIKeyISTVTYVJNSIYJV-UHFFFAOYSA-N
MW584.71 g/mol
LogP8.54
Rot. Bonds7

About 18-methoxy-5,5-bis(4-methoxyphenyl)-10-methyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-ol

18-methoxy-5,5-bis(4-methoxyphenyl)-10-methyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-ol (PubChem CID 67476635) has the molecular formula C39H36O5 and a molecular weight of 584.71 g/mol. Its IUPAC name is 18-methoxy-5,5-bis(4-methoxyphenyl)-10-methyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-ol.

Molecular Properties

Compound Name18-methoxy-5,5-bis(4-methoxyphenyl)-10-methyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-ol
PubChem CID67476635
Molecular FormulaC39H36O5
Molecular Weight584.71 g/mol
Exact Mass584.26
IUPAC Name18-methoxy-5,5-bis(4-methoxyphenyl)-10-methyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-ol
SMILESCCCC1(O)c2cc(OC)ccc2-c2c1c1c(c3cc(C)ccc23)OC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C=C1
InChIInChI=1S/C39H36O5/c1-6-20-38(40)34-23-29(43-5)16-18-31(34)35-30-17-7-24(2)22-33(30)37-32(36(35)38)19-21-39(44-37,25-8-12-27(41-3)13-9-25)26-10-14-28(42-4)15-11-26/h7-19,21-23,40H,6,20H2,1-5H3
InChIKeyISTVTYVJNSIYJV-UHFFFAOYSA-N
XLogP8.54
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.71
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 18-methoxy-5,5-bis(4-methoxyphenyl)-10-methyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-ol 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 18-methoxy-5,5-bis(4-methoxyphenyl)-10-methyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-ol?
The IUPAC name of 18-methoxy-5,5-bis(4-methoxyphenyl)-10-methyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-ol (CID 67476635) is 18-methoxy-5,5-bis(4-methoxyphenyl)-10-methyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-ol.
What is the SMILES notation for 18-methoxy-5,5-bis(4-methoxyphenyl)-10-methyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-ol?
The canonical SMILES for 18-methoxy-5,5-bis(4-methoxyphenyl)-10-methyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-ol is CCCC1(O)c2cc(OC)ccc2-c2c1c1c(c3cc(C)ccc23)OC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C=C1.
What is the InChIKey of 18-methoxy-5,5-bis(4-methoxyphenyl)-10-methyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-ol?
The InChIKey is ISTVTYVJNSIYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36O5/c1-6-20-38(40)34-23-29(43-5)16-18-31(34)35-30-17-7-24(2)22-33(30)37-32(36(35)38)19-21-39(44-37,25-8-12-27(41-3)13-9-25)26-10-14-28(42-4)15-11-26/h7-19,21-23,40H,6,20H2,1-5H3.
What are the key properties of 18-methoxy-5,5-bis(4-methoxyphenyl)-10-methyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-ol?
18-methoxy-5,5-bis(4-methoxyphenyl)-10-methyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-ol has a molecular weight of 584.71 g/mol, XLogP of 8.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methoxy-5,5-bis(4-methoxyphenyl)-10-methyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-21-ol is sourced from PubChem (CID 67476635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).