(4S,5S,6R)-5-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-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

C47H50O10 — CID 162833621

About (4S,5S,6R)-5-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-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

(4S,5S,6R)-5-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-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 162833621) has the molecular formula C47H50O10 and a molecular weight of 774.91 g/mol. Its IUPAC name is (4S,5S,6R)-5-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-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: (4S,5S,6R)-5-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-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: 162833621
• Molecular Formula: C47H50O10
• Molecular Weight: 774.91 g/mol
• Exact Mass: 774.34
• IUPAC Name: (4S,5S,6R)-5-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-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(OC3CCCC3)cc2[C@H]1O
• InChI: InChI=1S/C47H50O10/c1-53-17-6-12-40-41(44(52)42-36-11-5-18-54-46(36)37-23-31(50)14-16-35(37)47(42)57-40)39-25-55-45-28(22-33(24-38(45)43(39)51)56-32-9-2-3-10-32)19-27-21-30(49)13-15-34(27)26-7-4-8-29(48)20-26/h4,7-8,13-16,20-24,32,39-41,43-44,48-52H,2-3,5-6,9-12,17-19,25H2,1H3/t39-,40-,41+,43+,44+/m0/s1
• InChIKey: OZMGFUDGXIYCRV-WYXAMGONSA-N
• XLogP: 8.44
• TPSA: 147.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.91
LogP ≤ 5	8.44
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 (4S,5S,6R)-5-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-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 (4S,5S,6R)-5-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-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 162833621) is (4S,5S,6R)-5-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-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 (4S,5S,6R)-5-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-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 (4S,5S,6R)-5-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-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(OC3CCCC3)cc2[C@H]1O.

What is the InChIKey of (4S,5S,6R)-5-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-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 OZMGFUDGXIYCRV-WYXAMGONSA-N. The full InChI is InChI=1S/C47H50O10/c1-53-17-6-12-40-41(44(52)42-36-11-5-18-54-46(36)37-23-31(50)14-16-35(37)47(42)57-40)39-25-55-45-28(22-33(24-38(45)43(39)51)56-32-9-2-3-10-32)19-27-21-30(49)13-15-34(27)26-7-4-8-29(48)20-26/h4,7-8,13-16,20-24,32,39-41,43-44,48-52H,2-3,5-6,9-12,17-19,25H2,1H3/t39-,40-,41+,43+,44+/m0/s1.

What are the key properties of (4S,5S,6R)-5-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-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?

(4S,5S,6R)-5-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-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 774.91 g/mol, XLogP of 8.44, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S,6R)-5-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-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 162833621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).