(1R,5R,6R,13S,21R)-5,13-bis(3,4-dimethoxyphenyl)-6,9,17,19-tetramethoxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15(20),16,18-hexaen-21-ol

C38H40O12 — CID 23252145

IUPAC(1R,5R,6R,13S,21R)-5,13-bis(3,4-dimethoxyphenyl)-6,9,17,19-tetramethoxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15(20),16,18-hexaen-21-ol
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc(OC)c(OC)c3)Oc3cc(OC)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(OC)c(OC)c1)[C@H](OC)C4
InChIInChI=1S/C38H40O12/c1-40-21-15-28(46-7)32-29(16-21)49-38(20-10-12-24(42-3)27(14-20)45-6)37(39)34(32)33-30(50-38)18-25(43-4)22-17-31(47-8)35(48-36(22)33)19-9-11-23(41-2)26(13-19)44-5/h9-16,18,31,34-35,37,39H,17H2,1-8H3/t31-,34-,35-,37-,38+/m1/s1
InChIKeyLDARXTFDBUXMHT-SHNDPEGBSA-N
MW688.73 g/mol
LogP5.57
Rot. Bonds10

About (1R,5R,6R,13S,21R)-5,13-bis(3,4-dimethoxyphenyl)-6,9,17,19-tetramethoxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15(20),16,18-hexaen-21-ol

(1R,5R,6R,13S,21R)-5,13-bis(3,4-dimethoxyphenyl)-6,9,17,19-tetramethoxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15(20),16,18-hexaen-21-ol (PubChem CID 23252145) has the molecular formula C38H40O12 and a molecular weight of 688.73 g/mol. Its IUPAC name is (1R,5R,6R,13S,21R)-5,13-bis(3,4-dimethoxyphenyl)-6,9,17,19-tetramethoxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15(20),16,18-hexaen-21-ol.

Molecular Properties

Compound Name(1R,5R,6R,13S,21R)-5,13-bis(3,4-dimethoxyphenyl)-6,9,17,19-tetramethoxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15(20),16,18-hexaen-21-ol
PubChem CID23252145
Molecular FormulaC38H40O12
Molecular Weight688.73 g/mol
Exact Mass688.25
IUPAC Name(1R,5R,6R,13S,21R)-5,13-bis(3,4-dimethoxyphenyl)-6,9,17,19-tetramethoxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15(20),16,18-hexaen-21-ol
SMILESCOc1cc(OC)c2c(c1)O[C@@]1(c3ccc(OC)c(OC)c3)Oc3cc(OC)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(OC)c(OC)c1)[C@H](OC)C4
InChIInChI=1S/C38H40O12/c1-40-21-15-28(46-7)32-29(16-21)49-38(20-10-12-24(42-3)27(14-20)45-6)37(39)34(32)33-30(50-38)18-25(43-4)22-17-31(47-8)35(48-36(22)33)19-9-11-23(41-2)26(13-19)44-5/h9-16,18,31,34-35,37,39H,17H2,1-8H3/t31-,34-,35-,37-,38+/m1/s1
InChIKeyLDARXTFDBUXMHT-SHNDPEGBSA-N
XLogP5.57
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.73
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (1R,5R,6R,13S,21R)-5,13-bis(3,4-dimethoxyphenyl)-6,9,17,19-tetramethoxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15(20),16,18-hexaen-21-ol with MolForge

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Related Compounds

5-[4-[4-[2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxy-3,4-dihydro-2H-chromen-8-yl]-2-(3-formyl-4-methoxyphenyl)-3,5,7-trimethoxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trimethoxy-3,4-dihydro-2H-chromen-2-yl]-2-methoxybenzaldehyde
CID 22971910
(3R)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
CID 102352404
CID 21019000
CID 21019000
2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-methyl-3,4-dihydro-2H-chromene
CID 22094936
(2R,4S)-2-(3,4-dimethoxyphenyl)-4-[(2S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-methyl-3,4-dihydro-2H-chromen-8-yl]-5,7-dimethoxy-4H-chromen-3-one
CID 143904320
4-[4-[2-(3,4-dimethoxyphenyl)-3,5,7-trimethoxy-3,4-dihydro-2H-chromen-8-yl]-7-hydroxy-3-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol
CID 162926484
(2R,3S,8R,9S,10S)-10-(2,4-dimethoxyphenyl)-2,8-bis(3,4-dimethoxyphenyl)-6-[(2R,3S,4S)-2-(3,4-dimethoxyphenyl)-3-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-5-methoxy-2,3,4,8,9,10-hexahydropyrano[2,3-f]chromene-3,9-diol
CID 162904106
(2R,3S)-2-(3,4-dimethoxyphenyl)-8-iodo-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
CID 6708556
2-(2,4-dimethoxyphenyl)-4,8-bis(3,4-dimethoxyphenyl)-6-[2-(3,4-dimethoxyphenyl)-3-hydroxy-7-methoxy-3,4-dihydro-2H-chromen-4-yl]-5-methoxy-2,3,4,8,9,10-hexahydropyrano[2,3-h]chromene-3,9-diol
CID 162948976
(1R,5S,13S,21R)-9,19-dimethoxy-18-methyl-5,13-diphenyl-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15(20),16,18-hexaene-17,21-diol
CID 10697667
(2S,3S)-2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-3-(2,4,6-trimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 118983376
(1R,5R,12S,13R,17R,23R,27R,35S,41R,42R,43R)-5,13,23,35-tetrakis(3,4-dihydroxyphenyl)-4,6,14,22,24,34,36-heptaoxaundecacyclo[21.17.1.15,17.127,35.02,21.03,18.07,16.010,15.025,40.026,37.028,33]tritetraconta-2(21),3(18),7(16),8,10(15),19,25(40),26(37),28,30,32,38-dodecaene-9,12,19,29,31,39,41,42,43-nonol
CID 132991360

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R,13S,21R)-5,13-bis(3,4-dimethoxyphenyl)-6,9,17,19-tetramethoxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15(20),16,18-hexaen-21-ol?
The IUPAC name of (1R,5R,6R,13S,21R)-5,13-bis(3,4-dimethoxyphenyl)-6,9,17,19-tetramethoxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15(20),16,18-hexaen-21-ol (CID 23252145) is (1R,5R,6R,13S,21R)-5,13-bis(3,4-dimethoxyphenyl)-6,9,17,19-tetramethoxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15(20),16,18-hexaen-21-ol.
What is the SMILES notation for (1R,5R,6R,13S,21R)-5,13-bis(3,4-dimethoxyphenyl)-6,9,17,19-tetramethoxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15(20),16,18-hexaen-21-ol?
The canonical SMILES for (1R,5R,6R,13S,21R)-5,13-bis(3,4-dimethoxyphenyl)-6,9,17,19-tetramethoxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15(20),16,18-hexaen-21-ol is COc1cc(OC)c2c(c1)O[C@@]1(c3ccc(OC)c(OC)c3)Oc3cc(OC)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(OC)c(OC)c1)[C@H](OC)C4.
What is the InChIKey of (1R,5R,6R,13S,21R)-5,13-bis(3,4-dimethoxyphenyl)-6,9,17,19-tetramethoxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15(20),16,18-hexaen-21-ol?
The InChIKey is LDARXTFDBUXMHT-SHNDPEGBSA-N. The full InChI is InChI=1S/C38H40O12/c1-40-21-15-28(46-7)32-29(16-21)49-38(20-10-12-24(42-3)27(14-20)45-6)37(39)34(32)33-30(50-38)18-25(43-4)22-17-31(47-8)35(48-36(22)33)19-9-11-23(41-2)26(13-19)44-5/h9-16,18,31,34-35,37,39H,17H2,1-8H3/t31-,34-,35-,37-,38+/m1/s1.
What are the key properties of (1R,5R,6R,13S,21R)-5,13-bis(3,4-dimethoxyphenyl)-6,9,17,19-tetramethoxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15(20),16,18-hexaen-21-ol?
(1R,5R,6R,13S,21R)-5,13-bis(3,4-dimethoxyphenyl)-6,9,17,19-tetramethoxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15(20),16,18-hexaen-21-ol has a molecular weight of 688.73 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R,13S,21R)-5,13-bis(3,4-dimethoxyphenyl)-6,9,17,19-tetramethoxy-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15(20),16,18-hexaen-21-ol is sourced from PubChem (CID 23252145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).