[6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),10,22,24-tetraen-8-yl] acetate

C38H43NO8S2 — CID 162836097

IUPAC[6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),10,22,24-tetraen-8-yl] acetate
SMILESCC(=O)OC1CC(c2cc(O)c(O)c(OCCc3cccnc3)c2)OC2C1C=CC1SSCC3CCCC(C3)Oc3cc(ccc3O)CC12
InChIInChI=1S/C38H43NO8S2/c1-22(40)45-33-19-32(26-17-31(42)37(43)35(18-26)44-13-11-23-5-3-12-39-20-23)47-38-28(33)8-10-36-29(38)15-24-7-9-30(41)34(16-24)46-27-6-2-4-25(14-27)21-48-49-36/h3,5,7-10,12,16-18,20,25,27-29,32-33,36,38,41-43H,2,4,6,11,13-15,19,21H2,1H3
InChIKeyHVPQVVHCBIQMRP-UHFFFAOYSA-N
MW705.90 g/mol
LogP7.33
Rot. Bonds6

About [6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),10,22,24-tetraen-8-yl] acetate

[6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),10,22,24-tetraen-8-yl] acetate (PubChem CID 162836097) has the molecular formula C38H43NO8S2 and a molecular weight of 705.90 g/mol. Its IUPAC name is [6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),10,22,24-tetraen-8-yl] acetate.

Molecular Properties

Compound Name[6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),10,22,24-tetraen-8-yl] acetate
PubChem CID162836097
Molecular FormulaC38H43NO8S2
Molecular Weight705.90 g/mol
Exact Mass705.24
IUPAC Name[6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),10,22,24-tetraen-8-yl] acetate
SMILESCC(=O)OC1CC(c2cc(O)c(O)c(OCCc3cccnc3)c2)OC2C1C=CC1SSCC3CCCC(C3)Oc3cc(ccc3O)CC12
InChIInChI=1S/C38H43NO8S2/c1-22(40)45-33-19-32(26-17-31(42)37(43)35(18-26)44-13-11-23-5-3-12-39-20-23)47-38-28(33)8-10-36-29(38)15-24-7-9-30(41)34(16-24)46-27-6-2-4-25(14-27)21-48-49-36/h3,5,7-10,12,16-18,20,25,27-29,32-33,36,38,41-43H,2,4,6,11,13-15,19,21H2,1H3
InChIKeyHVPQVVHCBIQMRP-UHFFFAOYSA-N
XLogP7.33
TPSA127.57 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.90
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),10,22,24-tetraen-8-yl] acetate with MolForge

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Related Compounds

[(3S,4R,6S,8R,9R,12R,15S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yn-8-yl] acetate
CID 162829931
[16-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-24-hydroxy-3-methylimino-17,26-dioxa-8,9-dithia-2,4-diazahexacyclo[25.3.1.121,25.01,7.010,19.013,18]dotriaconta-21(32),22,24-trien-14-yl] acetate
CID 163099665
[(3R,4R,6S,8S,9S,12S,16S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-16-[(N'-methylcarbamimidoyl)amino]spiro[5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),22,24-triene-15,1'-cyclohexane]-8-yl] acetate
CID 162944091
[(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3S,7S,12R)-17-hydroxyspiro[2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-triene-8,1'-cyclohexane]-12-yl]oxan-4-yl] acetate
CID 162823793
[(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3S,7R,12R)-17-hydroxy-7-[(N'-methylcarbamimidoyl)amino]spiro[2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-triene-8,1'-cyclohexane]-12-yl]oxan-4-yl] acetate
CID 162903272
[(3'R,4S,4'S,5R,6S,6'S,8'S,9'S,12'S,15'R,20'R)-2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxy-5-(methylaminomethyl)-6-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[1,3-diazinane-4,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yne]-8'-yl] acetate
CID 163134159
[(2R,3'S,4'S,6R,6'S,7R,8'S,9'S,12'R,15'R,20'R)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-7-[(R)-(cyclohexylamino)-hydroxymethyl]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxyspiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),22,24-trien-13-yne]-8'-yl] acetate
CID 163149075
[(3'S,4S,4'S,5R,6S,6'S,8'S,9'S,12'R,15'R,20'R)-2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxy-5-[(R)-hydroxy(methylamino)methyl]-6-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[1,3-diazinane-4,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),22,24-trien-13-yne]-8'-yl] acetate
CID 163169607
[(2R,4R,6S)-2-[(3'S,4S,6S,8'S,12'S)-2-[3-(2-amino-4-pyridinyl)propylimino]-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-17'-hydroxyspiro[1,3-diazinane-4,7'-2-oxatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-9-yne]-12'-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate
CID 163119795
[(1S,5R,10S,12R,13R,14R,18S,22S,23S,26S,29S,30S,32S,34R)-16-[[(1S,2R)-1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxycyclopentyl]methylimino]-32-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-12,39-dihydroxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-33,41-dioxa-11,15,17-triazaoctacyclo[20.12.7.136,40.01,26.05,10.013,18.018,23.029,34]dotetraconta-36(42),37,39-trien-3,24-diyn-30-yl] acetate
CID 163167443
[2-[2-[3-[4-[3-(2-amino-4-pyridinyl)propylimino]-7-(methylaminomethyl)spiro[3,5,14-triaza-1-azoniatetracyclo[8.6.0.02,7.011,15]hexadeca-11,13,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate
CID 163160393
[(2S,4R,6S)-2-[2-[3-[(1'S,2S,6S,7S)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]spiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate
CID 163140658

Frequently Asked Questions

What is the IUPAC name of [6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),10,22,24-tetraen-8-yl] acetate?
The IUPAC name of [6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),10,22,24-tetraen-8-yl] acetate (CID 162836097) is [6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),10,22,24-tetraen-8-yl] acetate.
What is the SMILES notation for [6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),10,22,24-tetraen-8-yl] acetate?
The canonical SMILES for [6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),10,22,24-tetraen-8-yl] acetate is CC(=O)OC1CC(c2cc(O)c(O)c(OCCc3cccnc3)c2)OC2C1C=CC1SSCC3CCCC(C3)Oc3cc(ccc3O)CC12.
What is the InChIKey of [6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),10,22,24-tetraen-8-yl] acetate?
The InChIKey is HVPQVVHCBIQMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43NO8S2/c1-22(40)45-33-19-32(26-17-31(42)37(43)35(18-26)44-13-11-23-5-3-12-39-20-23)47-38-28(33)8-10-36-29(38)15-24-7-9-30(41)34(16-24)46-27-6-2-4-25(14-27)21-48-49-36/h3,5,7-10,12,16-18,20,25,27-29,32-33,36,38,41-43H,2,4,6,11,13-15,19,21H2,1H3.
What are the key properties of [6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),10,22,24-tetraen-8-yl] acetate?
[6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),10,22,24-tetraen-8-yl] acetate has a molecular weight of 705.90 g/mol, XLogP of 7.33, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),10,22,24-tetraen-8-yl] acetate is sourced from PubChem (CID 162836097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).