2-[4-[11-[3-(hydroxymethyl)piperidin-1-yl]-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethanol

C44H45NO6 — CID 67171977

IUPAC2-[4-[11-[3-(hydroxymethyl)piperidin-1-yl]-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethanol
SMILESCOc1ccc(C2(c3ccc(OCCO)cc3)C=Cc3c4c(c5cc(N6CCCC(CO)C6)c(OC)cc5c3O2)-c2ccccc2C4(C)C)cc1
InChIInChI=1S/C44H45NO6/c1-43(2)37-10-6-5-9-33(37)40-35-24-38(45-21-7-8-28(26-45)27-47)39(49-4)25-36(35)42-34(41(40)43)19-20-44(51-42,29-11-15-31(48-3)16-12-29)30-13-17-32(18-14-30)50-23-22-46/h5-6,9-20,24-25,28,46-47H,7-8,21-23,26-27H2,1-4H3
InChIKeyKLKUJZMAQVTNIP-UHFFFAOYSA-N
MW683.85 g/mol
LogP8.09
Rot. Bonds9

About 2-[4-[11-[3-(hydroxymethyl)piperidin-1-yl]-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethanol

2-[4-[11-[3-(hydroxymethyl)piperidin-1-yl]-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethanol (PubChem CID 67171977) has the molecular formula C44H45NO6 and a molecular weight of 683.85 g/mol. Its IUPAC name is 2-[4-[11-[3-(hydroxymethyl)piperidin-1-yl]-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[11-[3-(hydroxymethyl)piperidin-1-yl]-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethanol
PubChem CID67171977
Molecular FormulaC44H45NO6
Molecular Weight683.85 g/mol
Exact Mass683.32
IUPAC Name2-[4-[11-[3-(hydroxymethyl)piperidin-1-yl]-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethanol
SMILESCOc1ccc(C2(c3ccc(OCCO)cc3)C=Cc3c4c(c5cc(N6CCCC(CO)C6)c(OC)cc5c3O2)-c2ccccc2C4(C)C)cc1
InChIInChI=1S/C44H45NO6/c1-43(2)37-10-6-5-9-33(37)40-35-24-38(45-21-7-8-28(26-45)27-47)39(49-4)25-36(35)42-34(41(40)43)19-20-44(51-42,29-11-15-31(48-3)16-12-29)30-13-17-32(18-14-30)50-23-22-46/h5-6,9-20,24-25,28,46-47H,7-8,21-23,26-27H2,1-4H3
InChIKeyKLKUJZMAQVTNIP-UHFFFAOYSA-N
XLogP8.09
TPSA80.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.85
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[11-[3-(hydroxymethyl)piperidin-1-yl]-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[11-[3-(hydroxymethyl)piperidin-1-yl]-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethanol?
The IUPAC name of 2-[4-[11-[3-(hydroxymethyl)piperidin-1-yl]-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethanol (CID 67171977) is 2-[4-[11-[3-(hydroxymethyl)piperidin-1-yl]-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[11-[3-(hydroxymethyl)piperidin-1-yl]-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[11-[3-(hydroxymethyl)piperidin-1-yl]-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethanol is COc1ccc(C2(c3ccc(OCCO)cc3)C=Cc3c4c(c5cc(N6CCCC(CO)C6)c(OC)cc5c3O2)-c2ccccc2C4(C)C)cc1.
What is the InChIKey of 2-[4-[11-[3-(hydroxymethyl)piperidin-1-yl]-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethanol?
The InChIKey is KLKUJZMAQVTNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45NO6/c1-43(2)37-10-6-5-9-33(37)40-35-24-38(45-21-7-8-28(26-45)27-47)39(49-4)25-36(35)42-34(41(40)43)19-20-44(51-42,29-11-15-31(48-3)16-12-29)30-13-17-32(18-14-30)50-23-22-46/h5-6,9-20,24-25,28,46-47H,7-8,21-23,26-27H2,1-4H3.
What are the key properties of 2-[4-[11-[3-(hydroxymethyl)piperidin-1-yl]-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethanol?
2-[4-[11-[3-(hydroxymethyl)piperidin-1-yl]-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethanol has a molecular weight of 683.85 g/mol, XLogP of 8.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[11-[3-(hydroxymethyl)piperidin-1-yl]-10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethanol is sourced from PubChem (CID 67171977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).