[(10S)-3,4,5,22,23-pentahydroxy-21-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxa-13-thiatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate

C34H26O21S — CID 126714488

IUPAC[(10S)-3,4,5,22,23-pentahydroxy-21-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxa-13-thiatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
SMILESCOc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)O[C@@H]1C(COC2=O)OSC(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C34H26O21S/c1-50-18-7-12-21(27(45)25(18)43)20-11(6-17(39)24(42)26(20)44)33(49)52-28-19(8-51-32(12)48)55-56-34(54-31(47)10-4-15(37)23(41)16(38)5-10)29(28)53-30(46)9-2-13(35)22(40)14(36)3-9/h2-7,19,28-29,34-45H,8H2,1H3/t19?,28-,29?,34?/m1/s1
InChIKeyKNYODDPXAAKOOZ-AMAUPEEVSA-N
MW802.63 g/mol
LogP2.28
Rot. Bonds5

About [(10S)-3,4,5,22,23-pentahydroxy-21-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxa-13-thiatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate

[(10S)-3,4,5,22,23-pentahydroxy-21-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxa-13-thiatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate (PubChem CID 126714488) has the molecular formula C34H26O21S and a molecular weight of 802.63 g/mol. Its IUPAC name is [(10S)-3,4,5,22,23-pentahydroxy-21-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxa-13-thiatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(10S)-3,4,5,22,23-pentahydroxy-21-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxa-13-thiatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
PubChem CID126714488
Molecular FormulaC34H26O21S
Molecular Weight802.63 g/mol
Exact Mass802.07
IUPAC Name[(10S)-3,4,5,22,23-pentahydroxy-21-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxa-13-thiatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate
SMILESCOc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)O[C@@H]1C(COC2=O)OSC(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C34H26O21S/c1-50-18-7-12-21(27(45)25(18)43)20-11(6-17(39)24(42)26(20)44)33(49)52-28-19(8-51-32(12)48)55-56-34(54-31(47)10-4-15(37)23(41)16(38)5-10)29(28)53-30(46)9-2-13(35)22(40)14(36)3-9/h2-7,19,28-29,34-45H,8H2,1H3/t19?,28-,29?,34?/m1/s1
InChIKeyKNYODDPXAAKOOZ-AMAUPEEVSA-N
XLogP2.28
TPSA346.19 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.63
LogP ≤ 52.28
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze [(10S)-3,4,5,22,23-pentahydroxy-21-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxa-13-thiatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(10S)-3,4,5,22,23-pentahydroxy-21-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxa-13-thiatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [(10S)-3,4,5,22,23-pentahydroxy-21-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxa-13-thiatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate (CID 126714488) is [(10S)-3,4,5,22,23-pentahydroxy-21-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxa-13-thiatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(10S)-3,4,5,22,23-pentahydroxy-21-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxa-13-thiatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [(10S)-3,4,5,22,23-pentahydroxy-21-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxa-13-thiatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate is COc1cc2c(c(O)c1O)-c1c(cc(O)c(O)c1O)C(=O)O[C@@H]1C(COC2=O)OSC(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [(10S)-3,4,5,22,23-pentahydroxy-21-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxa-13-thiatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate?
The InChIKey is KNYODDPXAAKOOZ-AMAUPEEVSA-N. The full InChI is InChI=1S/C34H26O21S/c1-50-18-7-12-21(27(45)25(18)43)20-11(6-17(39)24(42)26(20)44)33(49)52-28-19(8-51-32(12)48)55-56-34(54-31(47)10-4-15(37)23(41)16(38)5-10)29(28)53-30(46)9-2-13(35)22(40)14(36)3-9/h2-7,19,28-29,34-45H,8H2,1H3/t19?,28-,29?,34?/m1/s1.
What are the key properties of [(10S)-3,4,5,22,23-pentahydroxy-21-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxa-13-thiatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate?
[(10S)-3,4,5,22,23-pentahydroxy-21-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxa-13-thiatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 802.63 g/mol, XLogP of 2.28, 5 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S)-3,4,5,22,23-pentahydroxy-21-methoxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxa-13-thiatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 126714488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).