(2R,3R,4R)-3-[(3S,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-[(1R,2S,5S)-5-hydroxy-2-[2-(methylamino)ethylamino]cyclohexyl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol

C54H66N2O11 — CID 162960180

About (2R,3R,4R)-3-[(3S,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-[(1R,2S,5S)-5-hydroxy-2-[2-(methylamino)ethylamino]cyclohexyl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol

(2R,3R,4R)-3-[(3S,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-[(1R,2S,5S)-5-hydroxy-2-[2-(methylamino)ethylamino]cyclohexyl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol (PubChem CID 162960180) has the molecular formula C54H66N2O11 and a molecular weight of 919.12 g/mol. Its IUPAC name is (2R,3R,4R)-3-[(3S,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-[(1R,2S,5S)-5-hydroxy-2-[2-(methylamino)ethylamino]cyclohexyl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol.

Molecular Properties

• Compound Name: (2R,3R,4R)-3-[(3S,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-[(1R,2S,5S)-5-hydroxy-2-[2-(methylamino)ethylamino]cyclohexyl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol
• PubChem CID: 162960180
• Molecular Formula: C54H66N2O11
• Molecular Weight: 919.12 g/mol
• Exact Mass: 918.47
• IUPAC Name: (2R,3R,4R)-3-[(3S,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-[(1R,2S,5S)-5-hydroxy-2-[2-(methylamino)ethylamino]cyclohexyl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol
• SMILES: CNCCNC1CC[C@H](O)C[C@H]1O[C@H]1c2cc(OC)c3cc(O)ccc3c2O[C@H](CCCOC)[C@H]1[C@H]1COc2c(Cc3cc(O)ccc3-c3cccc(O)c3)cc(OC3CCCC3)cc2[C@H]1O
• InChI: InChI=1S/C54H66N2O11/c1-55-19-20-56-46-18-15-37(60)27-49(46)67-54-44-29-48(63-3)42-26-36(59)14-17-41(42)53(44)66-47(12-7-21-62-2)50(54)45-30-64-52-33(25-39(28-43(52)51(45)61)65-38-10-4-5-11-38)22-32-24-35(58)13-16-40(32)31-8-6-9-34(57)23-31/h6,8-9,13-14,16-17,23-26,28-29,37-38,45-47,49-51,54-61H,4-5,7,10-12,15,18-22,27,30H2,1-3H3/t37-,45+,46?,47+,49+,50+,51+,54-/m0/s1
• InChIKey: QYNMKPKGPRZKFD-KKJMXCFMSA-N
• XLogP: 8.24
• TPSA: 180.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	919.12
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-3-[(3S,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-[(1R,2S,5S)-5-hydroxy-2-[2-(methylamino)ethylamino]cyclohexyl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol?

The IUPAC name of (2R,3R,4R)-3-[(3S,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-[(1R,2S,5S)-5-hydroxy-2-[2-(methylamino)ethylamino]cyclohexyl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol (CID 162960180) is (2R,3R,4R)-3-[(3S,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-[(1R,2S,5S)-5-hydroxy-2-[2-(methylamino)ethylamino]cyclohexyl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol.

What is the SMILES notation for (2R,3R,4R)-3-[(3S,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-[(1R,2S,5S)-5-hydroxy-2-[2-(methylamino)ethylamino]cyclohexyl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol?

The canonical SMILES for (2R,3R,4R)-3-[(3S,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-[(1R,2S,5S)-5-hydroxy-2-[2-(methylamino)ethylamino]cyclohexyl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol is CNCCNC1CC[C@H](O)C[C@H]1O[C@H]1c2cc(OC)c3cc(O)ccc3c2O[C@H](CCCOC)[C@H]1[C@H]1COc2c(Cc3cc(O)ccc3-c3cccc(O)c3)cc(OC3CCCC3)cc2[C@H]1O.

What is the InChIKey of (2R,3R,4R)-3-[(3S,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-[(1R,2S,5S)-5-hydroxy-2-[2-(methylamino)ethylamino]cyclohexyl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol?

The InChIKey is QYNMKPKGPRZKFD-KKJMXCFMSA-N. The full InChI is InChI=1S/C54H66N2O11/c1-55-19-20-56-46-18-15-37(60)27-49(46)67-54-44-29-48(63-3)42-26-36(59)14-17-41(42)53(44)66-47(12-7-21-62-2)50(54)45-30-64-52-33(25-39(28-43(52)51(45)61)65-38-10-4-5-11-38)22-32-24-35(58)13-16-40(32)31-8-6-9-34(57)23-31/h6,8-9,13-14,16-17,23-26,28-29,37-38,45-47,49-51,54-61H,4-5,7,10-12,15,18-22,27,30H2,1-3H3/t37-,45+,46?,47+,49+,50+,51+,54-/m0/s1.

What are the key properties of (2R,3R,4R)-3-[(3S,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-[(1R,2S,5S)-5-hydroxy-2-[2-(methylamino)ethylamino]cyclohexyl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol?

(2R,3R,4R)-3-[(3S,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-[(1R,2S,5S)-5-hydroxy-2-[2-(methylamino)ethylamino]cyclohexyl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol has a molecular weight of 919.12 g/mol, XLogP of 8.24, 17 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R)-3-[(3S,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-[(1R,2S,5S)-5-hydroxy-2-[2-(methylamino)ethylamino]cyclohexyl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol is sourced from PubChem (CID 162960180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).