18-(hydroxymethyl)-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 140853244

IUPAC18-(hydroxymethyl)-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(CO)ccc2-c2c1c1c(c3cc(C)ccc23)OC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C=C1
InChIInChI=1S/C39H36O5/c1-5-19-38(41)34-22-25(23-40)7-17-31(34)35-30-16-6-24(2)21-33(30)37-32(36(35)38)18-20-39(44-37,26-8-12-28(42-3)13-9-26)27-10-14-29(43-4)15-11-27/h6-18,20-22,40-41H,5,19,23H2,1-4H3
InChIKeyCEALPSBUYUMAPF-UHFFFAOYSA-N
MW584.71 g/mol
LogP8.02
Rot. Bonds7

About 18-(hydroxymethyl)-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-(hydroxymethyl)-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 140853244) has the molecular formula C39H36O5 and a molecular weight of 584.71 g/mol. Its IUPAC name is 18-(hydroxymethyl)-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-(hydroxymethyl)-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 CID140853244
Molecular FormulaC39H36O5
Molecular Weight584.71 g/mol
Exact Mass584.26
IUPAC Name18-(hydroxymethyl)-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(CO)ccc2-c2c1c1c(c3cc(C)ccc23)OC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C=C1
InChIInChI=1S/C39H36O5/c1-5-19-38(41)34-22-25(23-40)7-17-31(34)35-30-16-6-24(2)21-33(30)37-32(36(35)38)18-20-39(44-37,26-8-12-28(42-3)13-9-26)27-10-14-29(43-4)15-11-27/h6-18,20-22,40-41H,5,19,23H2,1-4H3
InChIKeyCEALPSBUYUMAPF-UHFFFAOYSA-N
XLogP8.02
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.71
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 18-(hydroxymethyl)-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

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Related Compounds

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
21-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5,5-bis(4-methoxyphenyl)-10,18,21-trimethyl-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-nonaene
CID 71045920
21-ethyl-10,11-dimethoxy-5,5-bis(4-methoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-21-ol
CID 21014762
[5,5-bis(4-butoxyphenyl)-10-methoxy-1',1',5',5',11-pentamethylspiro[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-nonaene-21,3'-cyclohexane]-18-yl]methanol
CID 164779259
5-(4-methoxyphenyl)-18,21,21-trimethyl-5-phenanthren-3-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 170015424
5-(4-methoxyphenyl)-18,21,21-trimethyl-5-(4-phenoxyphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
CID 170015401
5-(3,5-dimethoxyphenyl)-10,18,21,21-tetramethyl-5-(3,4,5-trimethoxyphenyl)-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-nonaene
CID 170335412
4-[4-[5-(4-methoxyphenyl)-11-methyl-18-phenyl-21,21-dipropyl-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-5-yl]phenyl]morpholine
CID 170973439
5-(4-butoxyphenyl)-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
CID 90343313
5-(4-bromophenyl)-5-(4-methoxyphenyl)-21,21-dipropyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
CID 169306975
2-[2-[[10,18-dimethoxy-5-(4-methoxyphenyl)-21-methyl-5-phenyl-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-yl]oxy]ethoxy]ethanol
CID 58596282
21-ethynyl-10,18-dimethyl-5-(4-methylphenyl)-5-phenyl-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 142029099

Frequently Asked Questions

What is the IUPAC name of 18-(hydroxymethyl)-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-(hydroxymethyl)-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 140853244) is 18-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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(CO)ccc2-c2c1c1c(c3cc(C)ccc23)OC(c2ccc(OC)cc2)(c2ccc(OC)cc2)C=C1.
What is the InChIKey of 18-(hydroxymethyl)-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 CEALPSBUYUMAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36O5/c1-5-19-38(41)34-22-25(23-40)7-17-31(34)35-30-16-6-24(2)21-33(30)37-32(36(35)38)18-20-39(44-37,26-8-12-28(42-3)13-9-26)27-10-14-29(43-4)15-11-27/h6-18,20-22,40-41H,5,19,23H2,1-4H3.
What are the key properties of 18-(hydroxymethyl)-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-(hydroxymethyl)-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 8.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(hydroxymethyl)-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 140853244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).