1-[2,14-dihydroxy-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-14-methyl-18-oxa-11,12-dithia-16-azatricyclo[8.8.1.05,19]nonadeca-1,3,5(19)-trien-7-yl]-4-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-3-hydroxy-5-(1H-pyrrol-3-yl)pentan-1-one

C56H63N3O8S2 — CID 162834055

IUPAC1-[2,14-dihydroxy-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-14-methyl-18-oxa-11,12-dithia-16-azatricyclo[8.8.1.05,19]nonadeca-1,3,5(19)-trien-7-yl]-4-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-3-hydroxy-5-(1H-pyrrol-3-yl)pentan-1-one
SMILESCCc1ccc2ccccc2c1C1C=CC(C(Cc2cc[nH]c2)C(O)CC(=O)C2(c3cc(O)cc(CNC)c3)CCC3SSCC(C)(O)CNCOc4c(O)ccc(c43)C2)c2ccc(O)c(OC)c21
InChIInChI=1S/C56H63N3O8S2/c1-5-35-10-11-36-8-6-7-9-40(36)50(35)43-14-13-41(42-15-17-45(61)53(66-4)52(42)43)44(24-33-19-21-58-29-33)47(63)26-49(64)56(38-22-34(28-57-3)23-39(60)25-38)20-18-48-51-37(27-56)12-16-46(62)54(51)67-32-59-30-55(2,65)31-68-69-48/h6-17,19,21-23,25,29,41,43-44,47-48,57-63,65H,5,18,20,24,26-28,30-32H2,1-4H3
InChIKeyUXXONGHXTCMBAS-UHFFFAOYSA-N
MW970.27 g/mol
LogP9.63
Rot. Bonds13

About 1-[2,14-dihydroxy-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-14-methyl-18-oxa-11,12-dithia-16-azatricyclo[8.8.1.05,19]nonadeca-1,3,5(19)-trien-7-yl]-4-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-3-hydroxy-5-(1H-pyrrol-3-yl)pentan-1-one

1-[2,14-dihydroxy-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-14-methyl-18-oxa-11,12-dithia-16-azatricyclo[8.8.1.05,19]nonadeca-1,3,5(19)-trien-7-yl]-4-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-3-hydroxy-5-(1H-pyrrol-3-yl)pentan-1-one (PubChem CID 162834055) has the molecular formula C56H63N3O8S2 and a molecular weight of 970.27 g/mol. Its IUPAC name is 1-[2,14-dihydroxy-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-14-methyl-18-oxa-11,12-dithia-16-azatricyclo[8.8.1.05,19]nonadeca-1,3,5(19)-trien-7-yl]-4-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-3-hydroxy-5-(1H-pyrrol-3-yl)pentan-1-one.

Molecular Properties

Compound Name1-[2,14-dihydroxy-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-14-methyl-18-oxa-11,12-dithia-16-azatricyclo[8.8.1.05,19]nonadeca-1,3,5(19)-trien-7-yl]-4-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-3-hydroxy-5-(1H-pyrrol-3-yl)pentan-1-one
PubChem CID162834055
Molecular FormulaC56H63N3O8S2
Molecular Weight970.27 g/mol
Exact Mass969.41
IUPAC Name1-[2,14-dihydroxy-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-14-methyl-18-oxa-11,12-dithia-16-azatricyclo[8.8.1.05,19]nonadeca-1,3,5(19)-trien-7-yl]-4-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-3-hydroxy-5-(1H-pyrrol-3-yl)pentan-1-one
SMILESCCc1ccc2ccccc2c1C1C=CC(C(Cc2cc[nH]c2)C(O)CC(=O)C2(c3cc(O)cc(CNC)c3)CCC3SSCC(C)(O)CNCOc4c(O)ccc(c43)C2)c2ccc(O)c(OC)c21
InChIInChI=1S/C56H63N3O8S2/c1-5-35-10-11-36-8-6-7-9-40(36)50(35)43-14-13-41(42-15-17-45(61)53(66-4)52(42)43)44(24-33-19-21-58-29-33)47(63)26-49(64)56(38-22-34(28-57-3)23-39(60)25-38)20-18-48-51-37(27-56)12-16-46(62)54(51)67-32-59-30-55(2,65)31-68-69-48/h6-17,19,21-23,25,29,41,43-44,47-48,57-63,65H,5,18,20,24,26-28,30-32H2,1-4H3
InChIKeyUXXONGHXTCMBAS-UHFFFAOYSA-N
XLogP9.63
TPSA176.53 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500970.27
LogP ≤ 59.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-6-(6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one
CID 162925336
(2S,5S,6R)-2-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-5-hydroxy-6-[(4-hydroxy-3-methoxyphenyl)methyl]-6-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohex-3-en-1-one
CID 162792093
6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one
CID 162791386
6-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one
CID 162791363
(2R,3S,6S)-2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[(1S,2R)-2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one
CID 162985139
2-[(3-cyclopentyloxy-4-hydroxyphenyl)methyl]-6-[2-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-1-hydroxy-3-(1H-pyrrol-3-yl)propyl]-3-hydroxy-2-[3-hydroxy-5-(methylaminomethyl)phenyl]cyclohexan-1-one
CID 162985137
1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-2-[3-hydroxy-5-[1-(methylamino)cyclopentyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one
CID 162795454
(2R,5R,6R)-5-hydroxy-6-[(1R,4S)-6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl]-1-(4-hydroxy-3-methoxyphenyl)-2-[3-hydroxy-5-(methylaminomethyl)phenyl]-7-pyrrol-1-id-3-ylheptan-3-one
CID 162794951
1-(6,15-dihydroxy-6-methyl-2-oxa-8,9-dithia-4-azabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-pyrrol-1-id-3-ylheptan-3-one
CID 162797751
1-(3-cyclopentyloxy-4-hydroxyphenyl)-6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-2-(3-hydroxyphenyl)-7-(1H-pyrrol-3-yl)heptan-3-one
CID 162986960
5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one
CID 163085446
6-[[2-[(2-ethylnaphthalen-1-yl)methyl]-4-hydroxy-3-methoxyphenyl]methyl]-5-hydroxy-1-[4-hydroxy-3-[(2-hydroxypropylamino)methoxy]phenyl]-2-[3-hydroxy-5-[1-(methylamino)cyclohexyl]phenyl]-7-(1H-pyrrol-3-yl)heptan-3-one
CID 162797610

Frequently Asked Questions

What is the IUPAC name of 1-[2,14-dihydroxy-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-14-methyl-18-oxa-11,12-dithia-16-azatricyclo[8.8.1.05,19]nonadeca-1,3,5(19)-trien-7-yl]-4-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-3-hydroxy-5-(1H-pyrrol-3-yl)pentan-1-one?
The IUPAC name of 1-[2,14-dihydroxy-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-14-methyl-18-oxa-11,12-dithia-16-azatricyclo[8.8.1.05,19]nonadeca-1,3,5(19)-trien-7-yl]-4-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-3-hydroxy-5-(1H-pyrrol-3-yl)pentan-1-one (CID 162834055) is 1-[2,14-dihydroxy-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-14-methyl-18-oxa-11,12-dithia-16-azatricyclo[8.8.1.05,19]nonadeca-1,3,5(19)-trien-7-yl]-4-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-3-hydroxy-5-(1H-pyrrol-3-yl)pentan-1-one.
What is the SMILES notation for 1-[2,14-dihydroxy-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-14-methyl-18-oxa-11,12-dithia-16-azatricyclo[8.8.1.05,19]nonadeca-1,3,5(19)-trien-7-yl]-4-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-3-hydroxy-5-(1H-pyrrol-3-yl)pentan-1-one?
The canonical SMILES for 1-[2,14-dihydroxy-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-14-methyl-18-oxa-11,12-dithia-16-azatricyclo[8.8.1.05,19]nonadeca-1,3,5(19)-trien-7-yl]-4-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-3-hydroxy-5-(1H-pyrrol-3-yl)pentan-1-one is CCc1ccc2ccccc2c1C1C=CC(C(Cc2cc[nH]c2)C(O)CC(=O)C2(c3cc(O)cc(CNC)c3)CCC3SSCC(C)(O)CNCOc4c(O)ccc(c43)C2)c2ccc(O)c(OC)c21.
What is the InChIKey of 1-[2,14-dihydroxy-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-14-methyl-18-oxa-11,12-dithia-16-azatricyclo[8.8.1.05,19]nonadeca-1,3,5(19)-trien-7-yl]-4-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-3-hydroxy-5-(1H-pyrrol-3-yl)pentan-1-one?
The InChIKey is UXXONGHXTCMBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H63N3O8S2/c1-5-35-10-11-36-8-6-7-9-40(36)50(35)43-14-13-41(42-15-17-45(61)53(66-4)52(42)43)44(24-33-19-21-58-29-33)47(63)26-49(64)56(38-22-34(28-57-3)23-39(60)25-38)20-18-48-51-37(27-56)12-16-46(62)54(51)67-32-59-30-55(2,65)31-68-69-48/h6-17,19,21-23,25,29,41,43-44,47-48,57-63,65H,5,18,20,24,26-28,30-32H2,1-4H3.
What are the key properties of 1-[2,14-dihydroxy-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-14-methyl-18-oxa-11,12-dithia-16-azatricyclo[8.8.1.05,19]nonadeca-1,3,5(19)-trien-7-yl]-4-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-3-hydroxy-5-(1H-pyrrol-3-yl)pentan-1-one?
1-[2,14-dihydroxy-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-14-methyl-18-oxa-11,12-dithia-16-azatricyclo[8.8.1.05,19]nonadeca-1,3,5(19)-trien-7-yl]-4-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-3-hydroxy-5-(1H-pyrrol-3-yl)pentan-1-one has a molecular weight of 970.27 g/mol, XLogP of 9.63, 13 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,14-dihydroxy-7-[3-hydroxy-5-(methylaminomethyl)phenyl]-14-methyl-18-oxa-11,12-dithia-16-azatricyclo[8.8.1.05,19]nonadeca-1,3,5(19)-trien-7-yl]-4-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-3-hydroxy-5-(1H-pyrrol-3-yl)pentan-1-one is sourced from PubChem (CID 162834055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).