(4R,5S,6R)-5-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol

C43H44O10 — CID 163063818

About (4R,5S,6R)-5-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol

(4R,5S,6R)-5-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol (PubChem CID 163063818) has the molecular formula C43H44O10 and a molecular weight of 720.82 g/mol. Its IUPAC name is (4R,5S,6R)-5-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol.

Molecular Properties

• Compound Name: (4R,5S,6R)-5-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol
• PubChem CID: 163063818
• Molecular Formula: C43H44O10
• Molecular Weight: 720.82 g/mol
• Exact Mass: 720.29
• IUPAC Name: (4R,5S,6R)-5-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol
• SMILES: COCCC[C@H]1Oc2c(c3c(c4cc(O)ccc24)OCCC3)[C@H](O)[C@@H]1[C@H]1COc2c(Cc3cc(O)ccc3-c3cccc(O)c3)cc(OC)cc2[C@H]1O
• InChI: InChI=1S/C43H44O10/c1-49-14-5-9-36-37(40(48)38-32-8-4-15-51-42(32)33-20-28(46)11-13-31(33)43(38)53-36)35-22-52-41-25(19-29(50-2)21-34(41)39(35)47)16-24-18-27(45)10-12-30(24)23-6-3-7-26(44)17-23/h3,6-7,10-13,17-21,35-37,39-40,44-48H,4-5,8-9,14-16,22H2,1-2H3/t35-,36-,37-,39-,40-/m1/s1
• InChIKey: LDKDTMUMDSQOKK-WTWAYVPISA-N
• XLogP: 7.13
• TPSA: 147.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.82
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-5-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol?

The IUPAC name of (4R,5S,6R)-5-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol (CID 163063818) is (4R,5S,6R)-5-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol.

What is the SMILES notation for (4R,5S,6R)-5-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol?

The canonical SMILES for (4R,5S,6R)-5-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol is COCCC[C@H]1Oc2c(c3c(c4cc(O)ccc24)OCCC3)[C@H](O)[C@@H]1[C@H]1COc2c(Cc3cc(O)ccc3-c3cccc(O)c3)cc(OC)cc2[C@H]1O.

What is the InChIKey of (4R,5S,6R)-5-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol?

The InChIKey is LDKDTMUMDSQOKK-WTWAYVPISA-N. The full InChI is InChI=1S/C43H44O10/c1-49-14-5-9-36-37(40(48)38-32-8-4-15-51-42(32)33-20-28(46)11-13-31(33)43(38)53-36)35-22-52-41-25(19-29(50-2)21-34(41)39(35)47)16-24-18-27(45)10-12-30(24)23-6-3-7-26(44)17-23/h3,6-7,10-13,17-21,35-37,39-40,44-48H,4-5,8-9,14-16,22H2,1-2H3/t35-,36-,37-,39-,40-/m1/s1.

What are the key properties of (4R,5S,6R)-5-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol?

(4R,5S,6R)-5-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol has a molecular weight of 720.82 g/mol, XLogP of 7.13, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-5-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaene-6,16-diol is sourced from PubChem (CID 163063818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).