11-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaene-12,22-diol

C42H41NO8 — CID 163130657

IUPAC11-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaene-12,22-diol
SMILESCOc1cc(C2Oc3c(c4c(c5c3CCC(CO)O5)-c3ccc(O)c5c3C(C4)C(c3ccc4c(c3)=CCN=4)C=C5)CC2O)cc(CCCO)c1O
InChIInChI=1S/C42H41NO8/c1-49-36-17-24(16-23(39(36)48)3-2-14-44)40-35(47)19-32-31-18-30-26(21-4-10-33-22(15-21)12-13-43-33)7-8-27-34(46)11-9-28(37(27)30)38(31)42-29(41(32)51-40)6-5-25(20-45)50-42/h4,7-12,15-17,25-26,30,35,40,44-48H,2-3,5-6,13-14,18-20H2,1H3
InChIKeyFZUPWQMMDLFMIJ-UHFFFAOYSA-N
MW687.79 g/mol
LogP4.29
Rot. Bonds7

About 11-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaene-12,22-diol

11-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaene-12,22-diol (PubChem CID 163130657) has the molecular formula C42H41NO8 and a molecular weight of 687.79 g/mol. Its IUPAC name is 11-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaene-12,22-diol.

Molecular Properties

Compound Name11-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaene-12,22-diol
PubChem CID163130657
Molecular FormulaC42H41NO8
Molecular Weight687.79 g/mol
Exact Mass687.28
IUPAC Name11-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaene-12,22-diol
SMILESCOc1cc(C2Oc3c(c4c(c5c3CCC(CO)O5)-c3ccc(O)c5c3C(C4)C(c3ccc4c(c3)=CCN=4)C=C5)CC2O)cc(CCCO)c1O
InChIInChI=1S/C42H41NO8/c1-49-36-17-24(16-23(39(36)48)3-2-14-44)40-35(47)19-32-31-18-30-26(21-4-10-33-22(15-21)12-13-43-33)7-8-27-34(46)11-9-28(37(27)30)38(31)42-29(41(32)51-40)6-5-25(20-45)50-42/h4,7-12,15-17,25-26,30,35,40,44-48H,2-3,5-6,13-14,18-20H2,1H3
InChIKeyFZUPWQMMDLFMIJ-UHFFFAOYSA-N
XLogP4.29
TPSA141.20 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.79
LogP ≤ 54.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 11-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaene-12,22-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaene-12,22-diol?
The IUPAC name of 11-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaene-12,22-diol (CID 163130657) is 11-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaene-12,22-diol.
What is the SMILES notation for 11-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaene-12,22-diol?
The canonical SMILES for 11-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaene-12,22-diol is COc1cc(C2Oc3c(c4c(c5c3CCC(CO)O5)-c3ccc(O)c5c3C(C4)C(c3ccc4c(c3)=CCN=4)C=C5)CC2O)cc(CCCO)c1O.
What is the InChIKey of 11-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaene-12,22-diol?
The InChIKey is FZUPWQMMDLFMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41NO8/c1-49-36-17-24(16-23(39(36)48)3-2-14-44)40-35(47)19-32-31-18-30-26(21-4-10-33-22(15-21)12-13-43-33)7-8-27-34(46)11-9-28(37(27)30)38(31)42-29(41(32)51-40)6-5-25(20-45)50-42/h4,7-12,15-17,25-26,30,35,40,44-48H,2-3,5-6,13-14,18-20H2,1H3.
What are the key properties of 11-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaene-12,22-diol?
11-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaene-12,22-diol has a molecular weight of 687.79 g/mol, XLogP of 4.29, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-5-(hydroxymethyl)-18-(2H-indol-5-yl)-4,10-dioxahexacyclo[15.7.1.02,15.03,8.09,14.021,25]pentacosa-1(25),2,8,14,19,21,23-heptaene-12,22-diol is sourced from PubChem (CID 163130657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).