(4R,5R,21R)-5-(4-hydroxy-3-methoxyphenyl)-21-(2H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol

C36H33NO6 — CID 163142418

IUPAC(4R,5R,21R)-5-(4-hydroxy-3-methoxyphenyl)-21-(2H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol
SMILESCOc1cc([C@H]2Oc3c(c4c(c5c3CCCO5)-c3ccc(O)cc3[C@H](Cc3ccc5c(c3)=CCN=5)C4)C[C@H]2O)ccc1O
InChIInChI=1S/C36H33NO6/c1-41-32-16-21(5-9-30(32)39)34-31(40)18-28-27-15-22(14-19-4-8-29-20(13-19)10-11-37-29)26-17-23(38)6-7-24(26)33(27)36-25(35(28)43-34)3-2-12-42-36/h4-10,13,16-17,22,31,34,38-40H,2-3,11-12,14-15,18H2,1H3/t22-,31-,34-/m1/s1
InChIKeyKGSFUHMBCFMRQH-WBRMGUJQSA-N
MW575.66 g/mol
LogP4.43
Rot. Bonds4

About (4R,5R,21R)-5-(4-hydroxy-3-methoxyphenyl)-21-(2H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol

(4R,5R,21R)-5-(4-hydroxy-3-methoxyphenyl)-21-(2H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol (PubChem CID 163142418) has the molecular formula C36H33NO6 and a molecular weight of 575.66 g/mol. Its IUPAC name is (4R,5R,21R)-5-(4-hydroxy-3-methoxyphenyl)-21-(2H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol.

Molecular Properties

Compound Name(4R,5R,21R)-5-(4-hydroxy-3-methoxyphenyl)-21-(2H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol
PubChem CID163142418
Molecular FormulaC36H33NO6
Molecular Weight575.66 g/mol
Exact Mass575.23
IUPAC Name(4R,5R,21R)-5-(4-hydroxy-3-methoxyphenyl)-21-(2H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol
SMILESCOc1cc([C@H]2Oc3c(c4c(c5c3CCCO5)-c3ccc(O)cc3[C@H](Cc3ccc5c(c3)=CCN=5)C4)C[C@H]2O)ccc1O
InChIInChI=1S/C36H33NO6/c1-41-32-16-21(5-9-30(32)39)34-31(40)18-28-27-15-22(14-19-4-8-29-20(13-19)10-11-37-29)26-17-23(38)6-7-24(26)33(27)36-25(35(28)43-34)3-2-12-42-36/h4-10,13,16-17,22,31,34,38-40H,2-3,11-12,14-15,18H2,1H3/t22-,31-,34-/m1/s1
InChIKeyKGSFUHMBCFMRQH-WBRMGUJQSA-N
XLogP4.43
TPSA100.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.66
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4R,5R,21R)-5-(4-hydroxy-3-methoxyphenyl)-21-(2H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol with MolForge

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Related Compounds

(2R,3R,6R)-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-6-(2H-indol-5-ylmethyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
CID 163170331
(2R,3R,6R)-11-(2-hydroxyethoxy)-2-[4-hydroxy-3-(3-hydroxypropyl)-5-methoxyphenyl]-6-(2H-indol-5-ylmethyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
CID 163180121
22-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol
CID 163170832
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
4-[(cyclohexylamino)methoxy]-5-(4-hydroxy-3-methoxyphenyl)-11-(hydroxymethyl)-21-(1H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol
CID 163044332
12-[(cyclopentylamino)methoxy]-11-(4-hydroxy-3-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-heptaen-22-ol
CID 163123153
(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8,11-triol
CID 162926206
(2R,8S,18S,23S,24S,28R)-23-[(cyclopentylamino)methoxy]-24-[[[(2R)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]-8,28-bis(hydroxymethyl)-18-(2H-indol-5-ylmethyl)-3,9,29-trioxaheptacyclo[28.3.1.02,23.04,21.05,10.011,20.012,17]tetratriaconta-1(34),4,10,12(17),13,15,20,30,32-nonaen-25-yne-15,31-diol
CID 163127576
(4S,5R,11R,21R)-4-[[[[(2S)-2-hydroxy-2,4-dimethylpentyl]amino]methylamino]methyl]-5-[4-hydroxy-3-(2-hydroxyethoxy)-5-(3-hydroxypropyl)phenyl]-11-(hydroxymethyl)-21-(2H-indol-5-ylmethyl)-4-(methylaminomethoxy)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaen-18-ol
CID 163177572
(2R,3R,5R)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
CID 163095831
2-[[3-[(cyclohexylamino)methoxy]-8-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(1H-indol-5-ylmethyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-11-yl]oxy]propane-1,3-diol
CID 162827752
(2R,3R,5S)-5-[[1-(1,2-dihydroimidazol-3-yl)cyclopentyl]methyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
CID 163176766

Frequently Asked Questions

What is the IUPAC name of (4R,5R,21R)-5-(4-hydroxy-3-methoxyphenyl)-21-(2H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol?
The IUPAC name of (4R,5R,21R)-5-(4-hydroxy-3-methoxyphenyl)-21-(2H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol (CID 163142418) is (4R,5R,21R)-5-(4-hydroxy-3-methoxyphenyl)-21-(2H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol.
What is the SMILES notation for (4R,5R,21R)-5-(4-hydroxy-3-methoxyphenyl)-21-(2H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol?
The canonical SMILES for (4R,5R,21R)-5-(4-hydroxy-3-methoxyphenyl)-21-(2H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol is COc1cc([C@H]2Oc3c(c4c(c5c3CCCO5)-c3ccc(O)cc3[C@H](Cc3ccc5c(c3)=CCN=5)C4)C[C@H]2O)ccc1O.
What is the InChIKey of (4R,5R,21R)-5-(4-hydroxy-3-methoxyphenyl)-21-(2H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol?
The InChIKey is KGSFUHMBCFMRQH-WBRMGUJQSA-N. The full InChI is InChI=1S/C36H33NO6/c1-41-32-16-21(5-9-30(32)39)34-31(40)18-28-27-15-22(14-19-4-8-29-20(13-19)10-11-37-29)26-17-23(38)6-7-24(26)33(27)36-25(35(28)43-34)3-2-12-42-36/h4-10,13,16-17,22,31,34,38-40H,2-3,11-12,14-15,18H2,1H3/t22-,31-,34-/m1/s1.
What are the key properties of (4R,5R,21R)-5-(4-hydroxy-3-methoxyphenyl)-21-(2H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol?
(4R,5R,21R)-5-(4-hydroxy-3-methoxyphenyl)-21-(2H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol has a molecular weight of 575.66 g/mol, XLogP of 4.43, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,21R)-5-(4-hydroxy-3-methoxyphenyl)-21-(2H-indol-5-ylmethyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol is sourced from PubChem (CID 163142418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).