(10R,13R)-3,5,21,23-tetrahydroxy-13-methoxy-4,11,12,22-tetrakis(phenylmethoxy)-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione

C49H44O14 — CID 149116127

IUPAC(10R,13R)-3,5,21,23-tetrahydroxy-13-methoxy-4,11,12,22-tetrakis(phenylmethoxy)-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione
SMILESCO[C@@H]1OC2COC(=O)c3cc(O)c(OCc4ccccc4)c(O)c3-c3c(cc(O)c(OCc4ccccc4)c3O)C(=O)O[C@H]2C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C49H44O14/c1-56-49-46(60-27-32-20-12-5-13-21-32)45(59-26-31-18-10-4-11-19-31)44-37(62-49)28-61-47(54)33-22-35(50)42(57-24-29-14-6-2-7-15-29)40(52)38(33)39-34(48(55)63-44)23-36(51)43(41(39)53)58-25-30-16-8-3-9-17-30/h2-23,37,44-46,49-53H,24-28H2,1H3/t37?,44-,45?,46?,49-/m1/s1
InChIKeyQYKGACOBVGTDGS-NXKFEMRSSA-N
MW856.88 g/mol
LogP7.57
Rot. Bonds13

About (10R,13R)-3,5,21,23-tetrahydroxy-13-methoxy-4,11,12,22-tetrakis(phenylmethoxy)-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione

(10R,13R)-3,5,21,23-tetrahydroxy-13-methoxy-4,11,12,22-tetrakis(phenylmethoxy)-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione (PubChem CID 149116127) has the molecular formula C49H44O14 and a molecular weight of 856.88 g/mol. Its IUPAC name is (10R,13R)-3,5,21,23-tetrahydroxy-13-methoxy-4,11,12,22-tetrakis(phenylmethoxy)-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione.

Molecular Properties

Compound Name(10R,13R)-3,5,21,23-tetrahydroxy-13-methoxy-4,11,12,22-tetrakis(phenylmethoxy)-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione
PubChem CID149116127
Molecular FormulaC49H44O14
Molecular Weight856.88 g/mol
Exact Mass856.27
IUPAC Name(10R,13R)-3,5,21,23-tetrahydroxy-13-methoxy-4,11,12,22-tetrakis(phenylmethoxy)-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione
SMILESCO[C@@H]1OC2COC(=O)c3cc(O)c(OCc4ccccc4)c(O)c3-c3c(cc(O)c(OCc4ccccc4)c3O)C(=O)O[C@H]2C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C49H44O14/c1-56-49-46(60-27-32-20-12-5-13-21-32)45(59-26-31-18-10-4-11-19-31)44-37(62-49)28-61-47(54)33-22-35(50)42(57-24-29-14-6-2-7-15-29)40(52)38(33)39-34(48(55)63-44)23-36(51)43(41(39)53)58-25-30-16-8-3-9-17-30/h2-23,37,44-46,49-53H,24-28H2,1H3/t37?,44-,45?,46?,49-/m1/s1
InChIKeyQYKGACOBVGTDGS-NXKFEMRSSA-N
XLogP7.57
TPSA188.90 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.88
LogP ≤ 57.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (10R,13R)-3,5,21,23-tetrahydroxy-13-methoxy-4,11,12,22-tetrakis(phenylmethoxy)-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
CID 71728329
(3S,4S,6R)-2-(hydroxymethyl)-4,6-dimethyl-5-phenylmethoxyoxan-3-ol;methane;(10S,11R,13R)-3,4,5,11,12,21,22,23-octahydroxy-13-methyl-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione;(10S,11R,13R)-3,5,21,23-tetrahydroxy-4,11,13,22-tetramethyl-12-phenylmethoxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione
CID 158221556
(11S,12S)-11,12-dimethoxy-3,4,5,18,19,20-hexakis(phenylmethoxy)-9,14-dioxatricyclo[14.4.0.02,7]icosa-1(20),2,4,6,16,18-hexaene-8,15-dione
CID 56927572
13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione
CID 511659
[(10R,11S,13S)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
CID 160674206
(4aR,6S,7S,7aR)-6-methoxy-7-phenylmethoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxathiine 2-oxide
CID 11616399
(2R,4aR,6S,7S,8S,8aR)-6-[[(2R,4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10509570
[(4aR,6S,7R,8S,8aR)-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzyl carbonate
CID 102239271
(1S,24R,25R,27R,30R,32R)-11,19-dihydroxy-8,8,16,16,30-pentakis-phenyl-25-phenylmethoxy-2,7,9,15,17,23,26,29,31-nonaoxaheptacyclo[22.8.0.04,12.06,10.013,21.014,18.027,32]dotriaconta-4,6(10),11,13,18,20-hexaene-3,22-dione
CID 10975135
(2R,4aR,6S,7R,8S,8aR)-2-deuterio-6-methoxy-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 50907134
[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[4-[2-[[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxy]acetyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
CID 162948162
(6R,8S,8aS)-6-methoxy-7-[(4-methoxyphenyl)methoxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 59269860

Frequently Asked Questions

What is the IUPAC name of (10R,13R)-3,5,21,23-tetrahydroxy-13-methoxy-4,11,12,22-tetrakis(phenylmethoxy)-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione?
The IUPAC name of (10R,13R)-3,5,21,23-tetrahydroxy-13-methoxy-4,11,12,22-tetrakis(phenylmethoxy)-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione (CID 149116127) is (10R,13R)-3,5,21,23-tetrahydroxy-13-methoxy-4,11,12,22-tetrakis(phenylmethoxy)-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione.
What is the SMILES notation for (10R,13R)-3,5,21,23-tetrahydroxy-13-methoxy-4,11,12,22-tetrakis(phenylmethoxy)-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione?
The canonical SMILES for (10R,13R)-3,5,21,23-tetrahydroxy-13-methoxy-4,11,12,22-tetrakis(phenylmethoxy)-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione is CO[C@@H]1OC2COC(=O)c3cc(O)c(OCc4ccccc4)c(O)c3-c3c(cc(O)c(OCc4ccccc4)c3O)C(=O)O[C@H]2C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of (10R,13R)-3,5,21,23-tetrahydroxy-13-methoxy-4,11,12,22-tetrakis(phenylmethoxy)-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione?
The InChIKey is QYKGACOBVGTDGS-NXKFEMRSSA-N. The full InChI is InChI=1S/C49H44O14/c1-56-49-46(60-27-32-20-12-5-13-21-32)45(59-26-31-18-10-4-11-19-31)44-37(62-49)28-61-47(54)33-22-35(50)42(57-24-29-14-6-2-7-15-29)40(52)38(33)39-34(48(55)63-44)23-36(51)43(41(39)53)58-25-30-16-8-3-9-17-30/h2-23,37,44-46,49-53H,24-28H2,1H3/t37?,44-,45?,46?,49-/m1/s1.
What are the key properties of (10R,13R)-3,5,21,23-tetrahydroxy-13-methoxy-4,11,12,22-tetrakis(phenylmethoxy)-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione?
(10R,13R)-3,5,21,23-tetrahydroxy-13-methoxy-4,11,12,22-tetrakis(phenylmethoxy)-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione has a molecular weight of 856.88 g/mol, XLogP of 7.57, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13R)-3,5,21,23-tetrahydroxy-13-methoxy-4,11,12,22-tetrakis(phenylmethoxy)-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione is sourced from PubChem (CID 149116127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).