13-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiaheptacyclo[13.10.3.216,24.119,23.02,7.08,27.011,28]hentriaconta-2(7),3,5,8,10,20,27-heptaene-4,14-diol

C43H52O10S2 — CID 163102719

IUPAC13-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiaheptacyclo[13.10.3.216,24.119,23.02,7.08,27.011,28]hentriaconta-2(7),3,5,8,10,20,27-heptaene-4,14-diol
SMILESCOc1c(O)c(OCCC(C)C)cc(C2Oc3cc(OCCO)c4c5c3C(C3CCC(CC(c6cc(O)ccc6-4)C5CO)C4CC=CC(C4)SS3)C2O)c1O
InChIInChI=1S/C43H52O10S2/c1-21(2)11-13-51-33-18-29(39(47)43(50-3)40(33)48)42-41(49)38-34-10-7-23(22-5-4-6-25(15-22)54-55-34)16-27-28-17-24(46)8-9-26(28)35-31(52-14-12-44)19-32(53-42)37(38)36(35)30(27)20-45/h4,6,8-9,17-19,21-23,25,27,30,34,38,41-42,44-49H,5,7,10-16,20H2,1-3H3
InChIKeyWKHGSAFUJWVRFZ-UHFFFAOYSA-N
MW793.01 g/mol
LogP7.92
Rot. Bonds10

About 13-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiaheptacyclo[13.10.3.216,24.119,23.02,7.08,27.011,28]hentriaconta-2(7),3,5,8,10,20,27-heptaene-4,14-diol

13-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiaheptacyclo[13.10.3.216,24.119,23.02,7.08,27.011,28]hentriaconta-2(7),3,5,8,10,20,27-heptaene-4,14-diol (PubChem CID 163102719) has the molecular formula C43H52O10S2 and a molecular weight of 793.01 g/mol. Its IUPAC name is 13-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiaheptacyclo[13.10.3.216,24.119,23.02,7.08,27.011,28]hentriaconta-2(7),3,5,8,10,20,27-heptaene-4,14-diol.

Molecular Properties

Compound Name13-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiaheptacyclo[13.10.3.216,24.119,23.02,7.08,27.011,28]hentriaconta-2(7),3,5,8,10,20,27-heptaene-4,14-diol
PubChem CID163102719
Molecular FormulaC43H52O10S2
Molecular Weight793.01 g/mol
Exact Mass792.30
IUPAC Name13-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiaheptacyclo[13.10.3.216,24.119,23.02,7.08,27.011,28]hentriaconta-2(7),3,5,8,10,20,27-heptaene-4,14-diol
SMILESCOc1c(O)c(OCCC(C)C)cc(C2Oc3cc(OCCO)c4c5c3C(C3CCC(CC(c6cc(O)ccc6-4)C5CO)C4CC=CC(C4)SS3)C2O)c1O
InChIInChI=1S/C43H52O10S2/c1-21(2)11-13-51-33-18-29(39(47)43(50-3)40(33)48)42-41(49)38-34-10-7-23(22-5-4-6-25(15-22)54-55-34)16-27-28-17-24(46)8-9-26(28)35-31(52-14-12-44)19-32(53-42)37(38)36(35)30(27)20-45/h4,6,8-9,17-19,21-23,25,27,30,34,38,41-42,44-49H,5,7,10-16,20H2,1-3H3
InChIKeyWKHGSAFUJWVRFZ-UHFFFAOYSA-N
XLogP7.92
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500793.01
LogP ≤ 57.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 13-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiaheptacyclo[13.10.3.216,24.119,23.02,7.08,27.011,28]hentriaconta-2(7),3,5,8,10,20,27-heptaene-4,14-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiaheptacyclo[13.10.3.216,24.119,23.02,7.08,27.011,28]hentriaconta-2(7),3,5,8,10,20,27-heptaene-4,14-diol?
The IUPAC name of 13-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiaheptacyclo[13.10.3.216,24.119,23.02,7.08,27.011,28]hentriaconta-2(7),3,5,8,10,20,27-heptaene-4,14-diol (CID 163102719) is 13-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiaheptacyclo[13.10.3.216,24.119,23.02,7.08,27.011,28]hentriaconta-2(7),3,5,8,10,20,27-heptaene-4,14-diol.
What is the SMILES notation for 13-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiaheptacyclo[13.10.3.216,24.119,23.02,7.08,27.011,28]hentriaconta-2(7),3,5,8,10,20,27-heptaene-4,14-diol?
The canonical SMILES for 13-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiaheptacyclo[13.10.3.216,24.119,23.02,7.08,27.011,28]hentriaconta-2(7),3,5,8,10,20,27-heptaene-4,14-diol is COc1c(O)c(OCCC(C)C)cc(C2Oc3cc(OCCO)c4c5c3C(C3CCC(CC(c6cc(O)ccc6-4)C5CO)C4CC=CC(C4)SS3)C2O)c1O.
What is the InChIKey of 13-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiaheptacyclo[13.10.3.216,24.119,23.02,7.08,27.011,28]hentriaconta-2(7),3,5,8,10,20,27-heptaene-4,14-diol?
The InChIKey is WKHGSAFUJWVRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52O10S2/c1-21(2)11-13-51-33-18-29(39(47)43(50-3)40(33)48)42-41(49)38-34-10-7-23(22-5-4-6-25(15-22)54-55-34)16-27-28-17-24(46)8-9-26(28)35-31(52-14-12-44)19-32(53-42)37(38)36(35)30(27)20-45/h4,6,8-9,17-19,21-23,25,27,30,34,38,41-42,44-49H,5,7,10-16,20H2,1-3H3.
What are the key properties of 13-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiaheptacyclo[13.10.3.216,24.119,23.02,7.08,27.011,28]hentriaconta-2(7),3,5,8,10,20,27-heptaene-4,14-diol?
13-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiaheptacyclo[13.10.3.216,24.119,23.02,7.08,27.011,28]hentriaconta-2(7),3,5,8,10,20,27-heptaene-4,14-diol has a molecular weight of 793.01 g/mol, XLogP of 7.92, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiaheptacyclo[13.10.3.216,24.119,23.02,7.08,27.011,28]hentriaconta-2(7),3,5,8,10,20,27-heptaene-4,14-diol is sourced from PubChem (CID 163102719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).