(2S,6S,7S,14S,18S,19S)-6,18-bis(2,4-dihydroxyphenyl)-10,12,22,24-tetrahydroxy-4,16-dimethylpentacyclo[19.3.1.19,13.02,7.014,19]hexacosa-1(25),3,9,11,13(26),15,21,23-octaene-8,20-dione

C40H36O10 — CID 162973023

IUPAC(2S,6S,7S,14S,18S,19S)-6,18-bis(2,4-dihydroxyphenyl)-10,12,22,24-tetrahydroxy-4,16-dimethylpentacyclo[19.3.1.19,13.02,7.014,19]hexacosa-1(25),3,9,11,13(26),15,21,23-octaene-8,20-dione
SMILESCC1=C[C@@H]2c3cc(c(O)cc3O)C(=O)[C@@H]3[C@H](C=C(C)C[C@@H]3c3ccc(O)cc3O)c3cc(c(O)cc3O)C(=O)[C@H]2[C@@H](c2ccc(O)cc2O)C1
InChIInChI=1S/C40H36O10/c1-17-7-25(21-5-3-19(41)11-31(21)43)37-27(9-17)23-13-29(35(47)15-33(23)45)40(50)38-26(22-6-4-20(42)12-32(22)44)8-18(2)10-28(38)24-14-30(39(37)49)36(48)16-34(24)46/h3-6,9-16,25-28,37-38,41-48H,7-8H2,1-2H3/t25-,26-,27-,28-,37+,38+/m1/s1
InChIKeyJTKRICSUYZMMNO-PGHURGDGSA-N
MW676.72 g/mol
LogP7.08
Rot. Bonds2

About (2S,6S,7S,14S,18S,19S)-6,18-bis(2,4-dihydroxyphenyl)-10,12,22,24-tetrahydroxy-4,16-dimethylpentacyclo[19.3.1.19,13.02,7.014,19]hexacosa-1(25),3,9,11,13(26),15,21,23-octaene-8,20-dione

(2S,6S,7S,14S,18S,19S)-6,18-bis(2,4-dihydroxyphenyl)-10,12,22,24-tetrahydroxy-4,16-dimethylpentacyclo[19.3.1.19,13.02,7.014,19]hexacosa-1(25),3,9,11,13(26),15,21,23-octaene-8,20-dione (PubChem CID 162973023) has the molecular formula C40H36O10 and a molecular weight of 676.72 g/mol. Its IUPAC name is (2S,6S,7S,14S,18S,19S)-6,18-bis(2,4-dihydroxyphenyl)-10,12,22,24-tetrahydroxy-4,16-dimethylpentacyclo[19.3.1.19,13.02,7.014,19]hexacosa-1(25),3,9,11,13(26),15,21,23-octaene-8,20-dione.

Molecular Properties

Compound Name(2S,6S,7S,14S,18S,19S)-6,18-bis(2,4-dihydroxyphenyl)-10,12,22,24-tetrahydroxy-4,16-dimethylpentacyclo[19.3.1.19,13.02,7.014,19]hexacosa-1(25),3,9,11,13(26),15,21,23-octaene-8,20-dione
PubChem CID162973023
Molecular FormulaC40H36O10
Molecular Weight676.72 g/mol
Exact Mass676.23
IUPAC Name(2S,6S,7S,14S,18S,19S)-6,18-bis(2,4-dihydroxyphenyl)-10,12,22,24-tetrahydroxy-4,16-dimethylpentacyclo[19.3.1.19,13.02,7.014,19]hexacosa-1(25),3,9,11,13(26),15,21,23-octaene-8,20-dione
SMILESCC1=C[C@@H]2c3cc(c(O)cc3O)C(=O)[C@@H]3[C@H](C=C(C)C[C@@H]3c3ccc(O)cc3O)c3cc(c(O)cc3O)C(=O)[C@H]2[C@@H](c2ccc(O)cc2O)C1
InChIInChI=1S/C40H36O10/c1-17-7-25(21-5-3-19(41)11-31(21)43)37-27(9-17)23-13-29(35(47)15-33(23)45)40(50)38-26(22-6-4-20(42)12-32(22)44)8-18(2)10-28(38)24-14-30(39(37)49)36(48)16-34(24)46/h3-6,9-16,25-28,37-38,41-48H,7-8H2,1-2H3/t25-,26-,27-,28-,37+,38+/m1/s1
InChIKeyJTKRICSUYZMMNO-PGHURGDGSA-N
XLogP7.08
TPSA195.98 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.72
LogP ≤ 57.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,6S,7S,14S,18S,19S)-6,18-bis(2,4-dihydroxyphenyl)-10,12,22,24-tetrahydroxy-4,16-dimethylpentacyclo[19.3.1.19,13.02,7.014,19]hexacosa-1(25),3,9,11,13(26),15,21,23-octaene-8,20-dione with MolForge

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Related Compounds

2-[5-[(1R,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one
CID 10008875
[2,4-dihydroxy-3-[(E)-3-methylbut-1-enyl]phenyl]-[6-(2,4-dihydroxyphenyl)-2-(2,6-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]methanone
CID 131832866
8-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-7-hydroxy-3-(3-methylbut-2-enyl)chromen-4-one
CID 166583949
9-[6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-6,8-dihydroxy-3-(3-methylbut-2-enyl)-5H-1-benzoxepin-4-one
CID 123953521
8-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-5,7-dihydroxy-2-(2-hydroxy-4-methylphenyl)-3-(3-methylbut-2-enyl)chromen-4-one
CID 59391999
8-[3-(4,7-dihydroxy-3-oxo-4H-chromen-2-yl)-2,6-dihydroxyphenyl]-6-(2,4-dihydroxyphenyl)-6-ethyl-3-hydroxy-10-methyl-7a,8,11,11a-tetrahydrobenzo[d][1]benzoxepin-7-one
CID 123267064
7,13-bis(2,4-dihydroxyphenyl)-3,17-dihydroxy-23-methyl-8,12,14-trioxahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-2(11),3,6,9,15(20),16,18,23-octaen-5-one
CID 76514548
(2S)-8-[(1S,5S,6R)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydrochromen-4-one
CID 162891042
6-[(1S,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
CID 14558130
8-[(1R,5R,6S)-6-[2,4-dihydroxy-5-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxychromen-4-one
CID 100637966
(2S,3R)-2-[5-[(1R,5S,6R)-5-(2,4-dihydroxyphenyl)-6-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-3-methylcyclohex-2-en-1-yl]-2-hydroxyphenyl]-3,7-dihydroxy-2,3-dihydrochromen-4-one
CID 163195108
(E)-1-[3-[6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-4-hydroxyphenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 118886995

Frequently Asked Questions

What is the IUPAC name of (2S,6S,7S,14S,18S,19S)-6,18-bis(2,4-dihydroxyphenyl)-10,12,22,24-tetrahydroxy-4,16-dimethylpentacyclo[19.3.1.19,13.02,7.014,19]hexacosa-1(25),3,9,11,13(26),15,21,23-octaene-8,20-dione?
The IUPAC name of (2S,6S,7S,14S,18S,19S)-6,18-bis(2,4-dihydroxyphenyl)-10,12,22,24-tetrahydroxy-4,16-dimethylpentacyclo[19.3.1.19,13.02,7.014,19]hexacosa-1(25),3,9,11,13(26),15,21,23-octaene-8,20-dione (CID 162973023) is (2S,6S,7S,14S,18S,19S)-6,18-bis(2,4-dihydroxyphenyl)-10,12,22,24-tetrahydroxy-4,16-dimethylpentacyclo[19.3.1.19,13.02,7.014,19]hexacosa-1(25),3,9,11,13(26),15,21,23-octaene-8,20-dione.
What is the SMILES notation for (2S,6S,7S,14S,18S,19S)-6,18-bis(2,4-dihydroxyphenyl)-10,12,22,24-tetrahydroxy-4,16-dimethylpentacyclo[19.3.1.19,13.02,7.014,19]hexacosa-1(25),3,9,11,13(26),15,21,23-octaene-8,20-dione?
The canonical SMILES for (2S,6S,7S,14S,18S,19S)-6,18-bis(2,4-dihydroxyphenyl)-10,12,22,24-tetrahydroxy-4,16-dimethylpentacyclo[19.3.1.19,13.02,7.014,19]hexacosa-1(25),3,9,11,13(26),15,21,23-octaene-8,20-dione is CC1=C[C@@H]2c3cc(c(O)cc3O)C(=O)[C@@H]3[C@H](C=C(C)C[C@@H]3c3ccc(O)cc3O)c3cc(c(O)cc3O)C(=O)[C@H]2[C@@H](c2ccc(O)cc2O)C1.
What is the InChIKey of (2S,6S,7S,14S,18S,19S)-6,18-bis(2,4-dihydroxyphenyl)-10,12,22,24-tetrahydroxy-4,16-dimethylpentacyclo[19.3.1.19,13.02,7.014,19]hexacosa-1(25),3,9,11,13(26),15,21,23-octaene-8,20-dione?
The InChIKey is JTKRICSUYZMMNO-PGHURGDGSA-N. The full InChI is InChI=1S/C40H36O10/c1-17-7-25(21-5-3-19(41)11-31(21)43)37-27(9-17)23-13-29(35(47)15-33(23)45)40(50)38-26(22-6-4-20(42)12-32(22)44)8-18(2)10-28(38)24-14-30(39(37)49)36(48)16-34(24)46/h3-6,9-16,25-28,37-38,41-48H,7-8H2,1-2H3/t25-,26-,27-,28-,37+,38+/m1/s1.
What are the key properties of (2S,6S,7S,14S,18S,19S)-6,18-bis(2,4-dihydroxyphenyl)-10,12,22,24-tetrahydroxy-4,16-dimethylpentacyclo[19.3.1.19,13.02,7.014,19]hexacosa-1(25),3,9,11,13(26),15,21,23-octaene-8,20-dione?
(2S,6S,7S,14S,18S,19S)-6,18-bis(2,4-dihydroxyphenyl)-10,12,22,24-tetrahydroxy-4,16-dimethylpentacyclo[19.3.1.19,13.02,7.014,19]hexacosa-1(25),3,9,11,13(26),15,21,23-octaene-8,20-dione has a molecular weight of 676.72 g/mol, XLogP of 7.08, 2 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,7S,14S,18S,19S)-6,18-bis(2,4-dihydroxyphenyl)-10,12,22,24-tetrahydroxy-4,16-dimethylpentacyclo[19.3.1.19,13.02,7.014,19]hexacosa-1(25),3,9,11,13(26),15,21,23-octaene-8,20-dione is sourced from PubChem (CID 162973023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).