(1R,14R,15R,16R,20S)-20-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-10-(2-hydroxyethoxy)-14-(4-hydroxy-3-methoxyphenyl)-13-oxapentacyclo[10.9.2.03,8.09,22.016,23]tricosa-3(8),4,6,9,11,22-hexaen-17-yne-5,15-diol

C34H35N2O7+ — CID 163161753

IUPAC(1R,14R,15R,16R,20S)-20-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-10-(2-hydroxyethoxy)-14-(4-hydroxy-3-methoxyphenyl)-13-oxapentacyclo[10.9.2.03,8.09,22.016,23]tricosa-3(8),4,6,9,11,22-hexaen-17-yne-5,15-diol
SMILESCOc1cc([C@H]2Oc3cc(OCCO)c4c5c3[C@@H](C#CC[C@@H]([NH+]3C=CNC3)C[C@H]5Cc3cc(O)ccc3-4)[C@H]2O)ccc1O
InChIInChI=1S/C34H34N2O7/c1-41-27-16-19(5-8-26(27)39)34-33(40)25-4-2-3-22(36-10-9-35-18-36)14-21-13-20-15-23(38)6-7-24(20)31-28(42-12-11-37)17-29(43-34)32(25)30(21)31/h5-10,15-17,21-22,25,33-35,37-40H,3,11-14,18H2,1H3/p+1/t21-,22-,25-,33-,34-/m1/s1
InChIKeyRGKPLYLXCRNFFP-FBCIDSONSA-O
MW583.66 g/mol
LogP2.44
Rot. Bonds6

About (1R,14R,15R,16R,20S)-20-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-10-(2-hydroxyethoxy)-14-(4-hydroxy-3-methoxyphenyl)-13-oxapentacyclo[10.9.2.03,8.09,22.016,23]tricosa-3(8),4,6,9,11,22-hexaen-17-yne-5,15-diol

(1R,14R,15R,16R,20S)-20-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-10-(2-hydroxyethoxy)-14-(4-hydroxy-3-methoxyphenyl)-13-oxapentacyclo[10.9.2.03,8.09,22.016,23]tricosa-3(8),4,6,9,11,22-hexaen-17-yne-5,15-diol (PubChem CID 163161753) has the molecular formula C34H35N2O7+ and a molecular weight of 583.66 g/mol. Its IUPAC name is (1R,14R,15R,16R,20S)-20-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-10-(2-hydroxyethoxy)-14-(4-hydroxy-3-methoxyphenyl)-13-oxapentacyclo[10.9.2.03,8.09,22.016,23]tricosa-3(8),4,6,9,11,22-hexaen-17-yne-5,15-diol.

Molecular Properties

Compound Name(1R,14R,15R,16R,20S)-20-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-10-(2-hydroxyethoxy)-14-(4-hydroxy-3-methoxyphenyl)-13-oxapentacyclo[10.9.2.03,8.09,22.016,23]tricosa-3(8),4,6,9,11,22-hexaen-17-yne-5,15-diol
PubChem CID163161753
Molecular FormulaC34H35N2O7+
Molecular Weight583.66 g/mol
Exact Mass583.24
IUPAC Name(1R,14R,15R,16R,20S)-20-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-10-(2-hydroxyethoxy)-14-(4-hydroxy-3-methoxyphenyl)-13-oxapentacyclo[10.9.2.03,8.09,22.016,23]tricosa-3(8),4,6,9,11,22-hexaen-17-yne-5,15-diol
SMILESCOc1cc([C@H]2Oc3cc(OCCO)c4c5c3[C@@H](C#CC[C@@H]([NH+]3C=CNC3)C[C@H]5Cc3cc(O)ccc3-4)[C@H]2O)ccc1O
InChIInChI=1S/C34H34N2O7/c1-41-27-16-19(5-8-26(27)39)34-33(40)25-4-2-3-22(36-10-9-35-18-36)14-21-13-20-15-23(38)6-7-24(20)31-28(42-12-11-37)17-29(43-34)32(25)30(21)31/h5-10,15-17,21-22,25,33-35,37-40H,3,11-14,18H2,1H3/p+1/t21-,22-,25-,33-,34-/m1/s1
InChIKeyRGKPLYLXCRNFFP-FBCIDSONSA-O
XLogP2.44
TPSA125.08 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.66
LogP ≤ 52.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,14R,15R,16R,20S)-20-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-10-(2-hydroxyethoxy)-14-(4-hydroxy-3-methoxyphenyl)-13-oxapentacyclo[10.9.2.03,8.09,22.016,23]tricosa-3(8),4,6,9,11,22-hexaen-17-yne-5,15-diol with MolForge

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Related Compounds

(2R,3R,5R)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-5-pentyl-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
CID 163095831
11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-5-[2-[2-(methoxymethyl)-1,2-dihydroimidazol-3-yl]ethyl]-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
CID 163153482
(2R,3S)-11-(2-hydroxyethoxy)-2-(4-hydroxy-3-methoxyphenyl)-3-(methylaminomethoxy)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-8-ol
CID 162985123
(2R,3R,5S)-5-[[1-(1,2-dihydroimidazol-3-yl)cyclopentyl]methyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
CID 163176766
22-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-5-(4-hydroxy-3-methoxyphenyl)-6,12-dioxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,7,13,15(20),16,18-hexaene-4,18-diol
CID 163170832
(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8,11-triol
CID 162926206
5-[2-(2,3-dihydro-1H-imidazol-1-ium-1-yl)ethyl]-2-[4-hydroxy-3-methoxy-5-(2-phenylethyl)phenyl]-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
CID 163129525
(1R,3R,4S,9R,10S,11R,12S,24R)-12-(4-hydroxy-3,5-dimethoxyphenyl)-16-(2-hydroxyethoxy)-24-(hydroxymethyl)-4-methyl-13-oxa-7,8-dithiahexacyclo[12.9.3.23,9.010,26.017,25.018,23]octacosa-14,16,18(23),19,21,25-hexaene-11,21-diol
CID 163040419
13-(4-hydroxy-3,5-dimethoxyphenyl)-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol
CID 162935605
methyl 8-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4-carboxylate
CID 162914300
5-[5-heptan-2-yl-4-(2-hydroxyethyl)cyclohex-2-en-1-yl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
CID 162929089
(2S,3R,5S)-5-[(3S)-3-ethyl-6-hydroxyhexyl]-2-(4-hydroxy-3-methoxyphenyl)-11-methoxy-9-(2-methylpropyl)-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-3,8-diol
CID 162835931

Frequently Asked Questions

What is the IUPAC name of (1R,14R,15R,16R,20S)-20-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-10-(2-hydroxyethoxy)-14-(4-hydroxy-3-methoxyphenyl)-13-oxapentacyclo[10.9.2.03,8.09,22.016,23]tricosa-3(8),4,6,9,11,22-hexaen-17-yne-5,15-diol?
The IUPAC name of (1R,14R,15R,16R,20S)-20-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-10-(2-hydroxyethoxy)-14-(4-hydroxy-3-methoxyphenyl)-13-oxapentacyclo[10.9.2.03,8.09,22.016,23]tricosa-3(8),4,6,9,11,22-hexaen-17-yne-5,15-diol (CID 163161753) is (1R,14R,15R,16R,20S)-20-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-10-(2-hydroxyethoxy)-14-(4-hydroxy-3-methoxyphenyl)-13-oxapentacyclo[10.9.2.03,8.09,22.016,23]tricosa-3(8),4,6,9,11,22-hexaen-17-yne-5,15-diol.
What is the SMILES notation for (1R,14R,15R,16R,20S)-20-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-10-(2-hydroxyethoxy)-14-(4-hydroxy-3-methoxyphenyl)-13-oxapentacyclo[10.9.2.03,8.09,22.016,23]tricosa-3(8),4,6,9,11,22-hexaen-17-yne-5,15-diol?
The canonical SMILES for (1R,14R,15R,16R,20S)-20-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-10-(2-hydroxyethoxy)-14-(4-hydroxy-3-methoxyphenyl)-13-oxapentacyclo[10.9.2.03,8.09,22.016,23]tricosa-3(8),4,6,9,11,22-hexaen-17-yne-5,15-diol is COc1cc([C@H]2Oc3cc(OCCO)c4c5c3[C@@H](C#CC[C@@H]([NH+]3C=CNC3)C[C@H]5Cc3cc(O)ccc3-4)[C@H]2O)ccc1O.
What is the InChIKey of (1R,14R,15R,16R,20S)-20-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-10-(2-hydroxyethoxy)-14-(4-hydroxy-3-methoxyphenyl)-13-oxapentacyclo[10.9.2.03,8.09,22.016,23]tricosa-3(8),4,6,9,11,22-hexaen-17-yne-5,15-diol?
The InChIKey is RGKPLYLXCRNFFP-FBCIDSONSA-O. The full InChI is InChI=1S/C34H34N2O7/c1-41-27-16-19(5-8-26(27)39)34-33(40)25-4-2-3-22(36-10-9-35-18-36)14-21-13-20-15-23(38)6-7-24(20)31-28(42-12-11-37)17-29(43-34)32(25)30(21)31/h5-10,15-17,21-22,25,33-35,37-40H,3,11-14,18H2,1H3/p+1/t21-,22-,25-,33-,34-/m1/s1.
What are the key properties of (1R,14R,15R,16R,20S)-20-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-10-(2-hydroxyethoxy)-14-(4-hydroxy-3-methoxyphenyl)-13-oxapentacyclo[10.9.2.03,8.09,22.016,23]tricosa-3(8),4,6,9,11,22-hexaen-17-yne-5,15-diol?
(1R,14R,15R,16R,20S)-20-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-10-(2-hydroxyethoxy)-14-(4-hydroxy-3-methoxyphenyl)-13-oxapentacyclo[10.9.2.03,8.09,22.016,23]tricosa-3(8),4,6,9,11,22-hexaen-17-yne-5,15-diol has a molecular weight of 583.66 g/mol, XLogP of 2.44, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14R,15R,16R,20S)-20-(2,3-dihydro-1H-imidazol-1-ium-1-yl)-10-(2-hydroxyethoxy)-14-(4-hydroxy-3-methoxyphenyl)-13-oxapentacyclo[10.9.2.03,8.09,22.016,23]tricosa-3(8),4,6,9,11,22-hexaen-17-yne-5,15-diol is sourced from PubChem (CID 163161753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).