13-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol

About 13-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol

13-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol (PubChem CID 162896067) has the molecular formula C41H52O10S2 and a molecular weight of 768.99 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-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol.

Molecular Properties

Compound Name	13-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol
PubChem CID	162896067
Molecular Formula	C41H52O10S2
Molecular Weight	768.99 g/mol
Exact Mass	768.30
IUPAC Name	13-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol
SMILES	COc1c(O)c(OCCC(C)C)cc(C2Oc3cc(OCCO)c4c5c3C(CSSC3CCCC(CCC(c6cc(O)ccc6-4)C5CO)C3)C2O)c1O
InChI	InChI=1S/C41H52O10S2/c1-21(2)11-13-49-33-17-28(37(45)41(48-3)39(33)47)40-38(46)30-20-52-53-24-6-4-5-22(15-24)7-9-25-27-16-23(44)8-10-26(27)34-31(50-14-12-42)18-32(51-40)35(30)36(34)29(25)19-43/h8,10,16-18,21-22,24-25,29-30,38,40,42-47H,4-7,9,11-15,19-20H2,1-3H3
InChIKey	ZQGRECLODSEVMW-UHFFFAOYSA-N
XLogP	7.76
TPSA	158.30 Å²
H-Bond Donors	6
H-Bond Acceptors	12
Rotatable Bonds	10
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	768.99
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

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-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-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-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol (CID 162896067) is 13-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-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-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-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-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol is COc1c(O)c(OCCC(C)C)cc(C2Oc3cc(OCCO)c4c5c3C(CSSC3CCCC(CCC(c6cc(O)ccc6-4)C5CO)C3)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-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol?

The InChIKey is ZQGRECLODSEVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52O10S2/c1-21(2)11-13-49-33-17-28(37(45)41(48-3)39(33)47)40-38(46)30-20-52-53-24-6-4-5-22(15-24)7-9-25-27-16-23(44)8-10-26(27)34-31(50-14-12-42)18-32(51-40)35(30)36(34)29(25)19-43/h8,10,16-18,21-22,24-25,29-30,38,40,42-47H,4-7,9,11-15,19-20H2,1-3H3.

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-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol?

13-[2,4-dihydroxy-3-methoxy-5-(3-methylbutoxy)phenyl]-9-(2-hydroxyethoxy)-26-(hydroxymethyl)-12-oxa-17,18-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol has a molecular weight of 768.99 g/mol, XLogP of 7.76, 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-dithiahexacyclo[13.10.3.119,23.02,7.08,27.011,28]nonacosa-2(7),3,5,8,10,27-hexaene-4,14-diol is sourced from PubChem (CID 162896067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).