(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-[(2R)-4-hydroxy-1-[(1-hydroxycyclopentyl)amino]butan-2-yl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol

C54H65NO12 — CID 162831664

IUPAC(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-[(2R)-4-hydroxy-1-[(1-hydroxycyclopentyl)amino]butan-2-yl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol
SMILESCOCCC[C@H]1Oc2c(cc(OC)c3cc(O)ccc23)[C@H](O[C@H](CCO)CNC2(O)CCCC2)[C@@H]1[C@H]1COc2c(Cc3cc(O)ccc3-c3cccc(O)c3)cc(OC3CCCC3)cc2[C@H]1O
InChIInChI=1S/C54H65NO12/c1-62-22-8-13-47-49(53(66-39(18-21-56)30-55-54(61)19-5-6-20-54)45-29-48(63-2)43-27-37(59)15-17-42(43)52(45)67-47)46-31-64-51-34(26-40(28-44(51)50(46)60)65-38-11-3-4-12-38)23-33-25-36(58)14-16-41(33)32-9-7-10-35(57)24-32/h7,9-10,14-17,24-29,38-39,46-47,49-50,53,55-61H,3-6,8,11-13,18-23,30-31H2,1-2H3/t39-,46-,47-,49-,50-,53+/m1/s1
InChIKeyDQPMZRILHKHMNR-SWJBPZBYSA-N
MW920.11 g/mol
LogP8.75
Rot. Bonds18

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-[(2R)-4-hydroxy-1-[(1-hydroxycyclopentyl)amino]butan-2-yl]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-[(2R)-4-hydroxy-1-[(1-hydroxycyclopentyl)amino]butan-2-yl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol (PubChem CID 162831664) has the molecular formula C54H65NO12 and a molecular weight of 920.11 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-[(2R)-4-hydroxy-1-[(1-hydroxycyclopentyl)amino]butan-2-yl]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-[(2R)-4-hydroxy-1-[(1-hydroxycyclopentyl)amino]butan-2-yl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol
PubChem CID162831664
Molecular FormulaC54H65NO12
Molecular Weight920.11 g/mol
Exact Mass919.45
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-[(2R)-4-hydroxy-1-[(1-hydroxycyclopentyl)amino]butan-2-yl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol
SMILESCOCCC[C@H]1Oc2c(cc(OC)c3cc(O)ccc23)[C@H](O[C@H](CCO)CNC2(O)CCCC2)[C@@H]1[C@H]1COc2c(Cc3cc(O)ccc3-c3cccc(O)c3)cc(OC3CCCC3)cc2[C@H]1O
InChIInChI=1S/C54H65NO12/c1-62-22-8-13-47-49(53(66-39(18-21-56)30-55-54(61)19-5-6-20-54)45-29-48(63-2)43-27-37(59)15-17-42(43)52(45)67-47)46-31-64-51-34(26-40(28-44(51)50(46)60)65-38-11-3-4-12-38)23-33-25-36(58)14-16-41(33)32-9-7-10-35(57)24-32/h7,9-10,14-17,24-29,38-39,46-47,49-50,53,55-61H,3-6,8,11-13,18-23,30-31H2,1-2H3/t39-,46-,47-,49-,50-,53+/m1/s1
InChIKeyDQPMZRILHKHMNR-SWJBPZBYSA-N
XLogP8.75
TPSA188.79 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500920.11
LogP ≤ 58.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (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-[(2R)-4-hydroxy-1-[(1-hydroxycyclopentyl)amino]butan-2-yl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol with MolForge

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Related Compounds

6-cyclopentyloxy-3-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-[4-hydroxy-1-(methylamino)butan-2-yl]oxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol
CID 162983849
6-cyclopentyloxy-3-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-(3-hydroxypropoxy)-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol
CID 163096984
(2R,3R,4R)-3-[(3S,4S)-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-4-(methylaminomethoxy)-3,4-dihydro-2H-benzo[h]chromen-8-ol
CID 162836445
3-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-4-[5-hydroxy-2-[2-(methylamino)ethylamino]cyclohexyl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol
CID 162960179
(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
3-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-2-(3-methoxypropyl)-4-(methylaminomethoxy)-3,4-dihydro-2H-benzo[h]chromen-8-ol
CID 163058252
(3R,4R)-3-[(3R,4S)-6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-benzo[h]chromene-4,8-diol
CID 162824921
5-[6-cyclopentyloxy-4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-3,4-dihydro-2H-chromen-3-yl]-6-(3-hydroxypropoxy)-4-(3-methoxypropyl)-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),15,17-pentaen-16-ol
CID 162838296
6-cyclopentyloxy-3-[6-cyclopentyloxy-8-[[4-ethyl-5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromene-4,8-diol
CID 162936340
5-[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 162833620
(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
6-cyclohexyloxy-3-[4-hydroxy-8-[[5-hydroxy-2-(3-hydroxyphenyl)phenyl]methyl]-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-2-(3-methoxypropyl)-7-(methylaminomethyl)-3,4-dihydro-2H-chromen-4-ol
CID 162831226

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-[(2R)-4-hydroxy-1-[(1-hydroxycyclopentyl)amino]butan-2-yl]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-[(2R)-4-hydroxy-1-[(1-hydroxycyclopentyl)amino]butan-2-yl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol (CID 162831664) 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-[(2R)-4-hydroxy-1-[(1-hydroxycyclopentyl)amino]butan-2-yl]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-[(2R)-4-hydroxy-1-[(1-hydroxycyclopentyl)amino]butan-2-yl]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-[(2R)-4-hydroxy-1-[(1-hydroxycyclopentyl)amino]butan-2-yl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol is COCCC[C@H]1Oc2c(cc(OC)c3cc(O)ccc23)[C@H](O[C@H](CCO)CNC2(O)CCCC2)[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-[(2R)-4-hydroxy-1-[(1-hydroxycyclopentyl)amino]butan-2-yl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol?
The InChIKey is DQPMZRILHKHMNR-SWJBPZBYSA-N. The full InChI is InChI=1S/C54H65NO12/c1-62-22-8-13-47-49(53(66-39(18-21-56)30-55-54(61)19-5-6-20-54)45-29-48(63-2)43-27-37(59)15-17-42(43)52(45)67-47)46-31-64-51-34(26-40(28-44(51)50(46)60)65-38-11-3-4-12-38)23-33-25-36(58)14-16-41(33)32-9-7-10-35(57)24-32/h7,9-10,14-17,24-29,38-39,46-47,49-50,53,55-61H,3-6,8,11-13,18-23,30-31H2,1-2H3/t39-,46-,47-,49-,50-,53+/m1/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-[(2R)-4-hydroxy-1-[(1-hydroxycyclopentyl)amino]butan-2-yl]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-[(2R)-4-hydroxy-1-[(1-hydroxycyclopentyl)amino]butan-2-yl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol has a molecular weight of 920.11 g/mol, XLogP of 8.75, 18 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-[(2R)-4-hydroxy-1-[(1-hydroxycyclopentyl)amino]butan-2-yl]oxy-6-methoxy-2-(3-methoxypropyl)-3,4-dihydro-2H-benzo[h]chromen-8-ol is sourced from PubChem (CID 162831664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).