4-(2,3,4,5,6-pentahydroxyphenyl)-21-[4-[(3,10,11,12-tetrahydroxy-4,21-diphenyl-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaen-5-yl)oxy]phenyl]-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene-3,5,10,11,12-pentol

C76H42O17 — CID 163743088

IUPAC4-(2,3,4,5,6-pentahydroxyphenyl)-21-[4-[(3,10,11,12-tetrahydroxy-4,21-diphenyl-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaen-5-yl)oxy]phenyl]-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene-3,5,10,11,12-pentol
SMILESOc1c(O)c(O)c(-c2c(O)c3c4c(oc5c(O)c(O)c(O)c(c54)-c4c5ccccc5c(-c5ccc(Oc6c(-c7ccccc7)c(O)c7c8c6oc6c(O)c(O)c(O)c(c68)-c6c8ccccc8c(-c8ccccc8)c8cccc-7c68)cc5)c5cccc-3c45)c2O)c(O)c1O
InChIInChI=1S/C76H42O17/c77-58-43(30-15-5-2-6-16-30)75(76-53-49(58)40-24-11-21-37-41(29-13-3-1-4-14-29)33-17-7-9-19-35(33)47(44(37)40)51-55(53)74(93-76)71(90)68(87)61(51)80)91-32-27-25-31(26-28-32)42-34-18-8-10-20-36(34)46-45-38(42)22-12-23-39(45)48-52-54-50(46)60(79)67(86)70(89)73(54)92-72(52)64(83)56(59(48)78)57-62(81)65(84)69(88)66(85)63(57)82/h1-28,77-90H
InChIKeyLJLSDSFBJGTSIR-UHFFFAOYSA-N
MW1227.15 g/mol
LogP17.73
Rot. Bonds6

About 4-(2,3,4,5,6-pentahydroxyphenyl)-21-[4-[(3,10,11,12-tetrahydroxy-4,21-diphenyl-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaen-5-yl)oxy]phenyl]-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene-3,5,10,11,12-pentol

4-(2,3,4,5,6-pentahydroxyphenyl)-21-[4-[(3,10,11,12-tetrahydroxy-4,21-diphenyl-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaen-5-yl)oxy]phenyl]-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene-3,5,10,11,12-pentol (PubChem CID 163743088) has the molecular formula C76H42O17 and a molecular weight of 1227.15 g/mol. Its IUPAC name is 4-(2,3,4,5,6-pentahydroxyphenyl)-21-[4-[(3,10,11,12-tetrahydroxy-4,21-diphenyl-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaen-5-yl)oxy]phenyl]-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene-3,5,10,11,12-pentol.

Molecular Properties

Compound Name4-(2,3,4,5,6-pentahydroxyphenyl)-21-[4-[(3,10,11,12-tetrahydroxy-4,21-diphenyl-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaen-5-yl)oxy]phenyl]-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene-3,5,10,11,12-pentol
PubChem CID163743088
Molecular FormulaC76H42O17
Molecular Weight1227.15 g/mol
Exact Mass1226.24
IUPAC Name4-(2,3,4,5,6-pentahydroxyphenyl)-21-[4-[(3,10,11,12-tetrahydroxy-4,21-diphenyl-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaen-5-yl)oxy]phenyl]-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene-3,5,10,11,12-pentol
SMILESOc1c(O)c(O)c(-c2c(O)c3c4c(oc5c(O)c(O)c(O)c(c54)-c4c5ccccc5c(-c5ccc(Oc6c(-c7ccccc7)c(O)c7c8c6oc6c(O)c(O)c(O)c(c68)-c6c8ccccc8c(-c8ccccc8)c8cccc-7c68)cc5)c5cccc-3c45)c2O)c(O)c1O
InChIInChI=1S/C76H42O17/c77-58-43(30-15-5-2-6-16-30)75(76-53-49(58)40-24-11-21-37-41(29-13-3-1-4-14-29)33-17-7-9-19-35(33)47(44(37)40)51-55(53)74(93-76)71(90)68(87)61(51)80)91-32-27-25-31(26-28-32)42-34-18-8-10-20-36(34)46-45-38(42)22-12-23-39(45)48-52-54-50(46)60(79)67(86)70(89)73(54)92-72(52)64(83)56(59(48)78)57-62(81)65(84)69(88)66(85)63(57)82/h1-28,77-90H
InChIKeyLJLSDSFBJGTSIR-UHFFFAOYSA-N
XLogP17.73
TPSA318.73 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001227.15
LogP ≤ 517.73
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-(2,3,4,5,6-pentahydroxyphenyl)-21-[4-[(3,10,11,12-tetrahydroxy-4,21-diphenyl-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaen-5-yl)oxy]phenyl]-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene-3,5,10,11,12-pentol with MolForge

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Related Compounds

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CID 161266318
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CID 163429697
1-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]naphtho[6,7-b][1]benzofuran-2,3,4,6,7,8,9,10,11-nonol
CID 163882147
7-[3-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol
CID 163577288
1,4-diphenylnaphtho[1,2-b][1]benzofuran-2,3,10-triol
CID 132583689
4-(9,10-diphenylanthracen-1-yl)phenol
CID 150494593
2-[10-[2,6-dihydroxy-3,5-dimethyl-4-[4-[10-phenyl-3-(8-phenylnaphthalen-1-yl)anthracen-9-yl]phenoxy]phenyl]-3-phenylanthracen-9-yl]-4,6-dimethylbenzene-1,3,5-triol
CID 163696454
6-(2,3,6,7-tetrahydroxy-10-phenylanthracen-9-yl)dibenzofuran-1,2,3,4,7,8,9-heptol
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1-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-6-phenyldibenzofuran
CID 176751774
7-[7-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]naphtho[5,6-b][1]benzofuran-1,2,3,4,5,6,8,9,10-nonol
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1-[10-(3,5-diphenylphenyl)anthracen-9-yl]-6-phenyldibenzofuran
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CID 176745098

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,5,6-pentahydroxyphenyl)-21-[4-[(3,10,11,12-tetrahydroxy-4,21-diphenyl-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaen-5-yl)oxy]phenyl]-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene-3,5,10,11,12-pentol?
The IUPAC name of 4-(2,3,4,5,6-pentahydroxyphenyl)-21-[4-[(3,10,11,12-tetrahydroxy-4,21-diphenyl-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaen-5-yl)oxy]phenyl]-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene-3,5,10,11,12-pentol (CID 163743088) is 4-(2,3,4,5,6-pentahydroxyphenyl)-21-[4-[(3,10,11,12-tetrahydroxy-4,21-diphenyl-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaen-5-yl)oxy]phenyl]-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene-3,5,10,11,12-pentol.
What is the SMILES notation for 4-(2,3,4,5,6-pentahydroxyphenyl)-21-[4-[(3,10,11,12-tetrahydroxy-4,21-diphenyl-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaen-5-yl)oxy]phenyl]-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene-3,5,10,11,12-pentol?
The canonical SMILES for 4-(2,3,4,5,6-pentahydroxyphenyl)-21-[4-[(3,10,11,12-tetrahydroxy-4,21-diphenyl-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaen-5-yl)oxy]phenyl]-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene-3,5,10,11,12-pentol is Oc1c(O)c(O)c(-c2c(O)c3c4c(oc5c(O)c(O)c(O)c(c54)-c4c5ccccc5c(-c5ccc(Oc6c(-c7ccccc7)c(O)c7c8c6oc6c(O)c(O)c(O)c(c68)-c6c8ccccc8c(-c8ccccc8)c8cccc-7c68)cc5)c5cccc-3c45)c2O)c(O)c1O.
What is the InChIKey of 4-(2,3,4,5,6-pentahydroxyphenyl)-21-[4-[(3,10,11,12-tetrahydroxy-4,21-diphenyl-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaen-5-yl)oxy]phenyl]-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene-3,5,10,11,12-pentol?
The InChIKey is LJLSDSFBJGTSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H42O17/c77-58-43(30-15-5-2-6-16-30)75(76-53-49(58)40-24-11-21-37-41(29-13-3-1-4-14-29)33-17-7-9-19-35(33)47(44(37)40)51-55(53)74(93-76)71(90)68(87)61(51)80)91-32-27-25-31(26-28-32)42-34-18-8-10-20-36(34)46-45-38(42)22-12-23-39(45)48-52-54-50(46)60(79)67(86)70(89)73(54)92-72(52)64(83)56(59(48)78)57-62(81)65(84)69(88)66(85)63(57)82/h1-28,77-90H.
What are the key properties of 4-(2,3,4,5,6-pentahydroxyphenyl)-21-[4-[(3,10,11,12-tetrahydroxy-4,21-diphenyl-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaen-5-yl)oxy]phenyl]-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene-3,5,10,11,12-pentol?
4-(2,3,4,5,6-pentahydroxyphenyl)-21-[4-[(3,10,11,12-tetrahydroxy-4,21-diphenyl-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaen-5-yl)oxy]phenyl]-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene-3,5,10,11,12-pentol has a molecular weight of 1227.15 g/mol, XLogP of 17.73, 6 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,5,6-pentahydroxyphenyl)-21-[4-[(3,10,11,12-tetrahydroxy-4,21-diphenyl-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaen-5-yl)oxy]phenyl]-27-oxaheptacyclo[12.11.1.16,9.02,7.08,13.015,20.022,26]heptacosa-1(25),2(7),3,5,8(13),9,11,14(26),15,17,19,21,23-tridecaene-3,5,10,11,12-pentol is sourced from PubChem (CID 163743088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).