(1R,3R,4S,9R,10S,11R,12S,24R)-12-(4-hydroxy-3,5-dimethoxyphenyl)-16-(2-hydroxyethoxy)-24-(hydroxymethyl)-4-methyl-13-oxa-7,8-dithiahexacyclo[12.9.3.23,9.010,26.017,25.018,23]octacosa-14,16,18(23),19,21,25-hexaene-11,21-diol

C37H44O9S2 — CID 163040419

IUPAC(1R,3R,4S,9R,10S,11R,12S,24R)-12-(4-hydroxy-3,5-dimethoxyphenyl)-16-(2-hydroxyethoxy)-24-(hydroxymethyl)-4-methyl-13-oxa-7,8-dithiahexacyclo[12.9.3.23,9.010,26.017,25.018,23]octacosa-14,16,18(23),19,21,25-hexaene-11,21-diol
SMILESCOc1cc([C@@H]2Oc3cc(OCCO)c4c5c3[C@@H]([C@H]2O)[C@H]2CC[C@H](C[C@@H](c3cc(O)ccc3-4)[C@H]5CO)[C@@H](C)CCSS2)cc(OC)c1O
InChIInChI=1S/C37H44O9S2/c1-18-8-11-47-48-30-7-4-19(18)12-23-24-15-21(40)5-6-22(24)31-26(45-10-9-38)16-27-33(32(31)25(23)17-39)34(30)36(42)37(46-27)20-13-28(43-2)35(41)29(14-20)44-3/h5-6,13-16,18-19,23,25,30,34,36-42H,4,7-12,17H2,1-3H3/t18-,19+,23-,25+,30+,34-,36+,37-/m0/s1
InChIKeyLAPDKKBULPKXNQ-PEYVELRPSA-N
MW696.88 g/mol
LogP6.49
Rot. Bonds7

About (1R,3R,4S,9R,10S,11R,12S,24R)-12-(4-hydroxy-3,5-dimethoxyphenyl)-16-(2-hydroxyethoxy)-24-(hydroxymethyl)-4-methyl-13-oxa-7,8-dithiahexacyclo[12.9.3.23,9.010,26.017,25.018,23]octacosa-14,16,18(23),19,21,25-hexaene-11,21-diol

(1R,3R,4S,9R,10S,11R,12S,24R)-12-(4-hydroxy-3,5-dimethoxyphenyl)-16-(2-hydroxyethoxy)-24-(hydroxymethyl)-4-methyl-13-oxa-7,8-dithiahexacyclo[12.9.3.23,9.010,26.017,25.018,23]octacosa-14,16,18(23),19,21,25-hexaene-11,21-diol (PubChem CID 163040419) has the molecular formula C37H44O9S2 and a molecular weight of 696.88 g/mol. Its IUPAC name is (1R,3R,4S,9R,10S,11R,12S,24R)-12-(4-hydroxy-3,5-dimethoxyphenyl)-16-(2-hydroxyethoxy)-24-(hydroxymethyl)-4-methyl-13-oxa-7,8-dithiahexacyclo[12.9.3.23,9.010,26.017,25.018,23]octacosa-14,16,18(23),19,21,25-hexaene-11,21-diol.

Molecular Properties

Compound Name(1R,3R,4S,9R,10S,11R,12S,24R)-12-(4-hydroxy-3,5-dimethoxyphenyl)-16-(2-hydroxyethoxy)-24-(hydroxymethyl)-4-methyl-13-oxa-7,8-dithiahexacyclo[12.9.3.23,9.010,26.017,25.018,23]octacosa-14,16,18(23),19,21,25-hexaene-11,21-diol
PubChem CID163040419
Molecular FormulaC37H44O9S2
Molecular Weight696.88 g/mol
Exact Mass696.24
IUPAC Name(1R,3R,4S,9R,10S,11R,12S,24R)-12-(4-hydroxy-3,5-dimethoxyphenyl)-16-(2-hydroxyethoxy)-24-(hydroxymethyl)-4-methyl-13-oxa-7,8-dithiahexacyclo[12.9.3.23,9.010,26.017,25.018,23]octacosa-14,16,18(23),19,21,25-hexaene-11,21-diol
SMILESCOc1cc([C@@H]2Oc3cc(OCCO)c4c5c3[C@@H]([C@H]2O)[C@H]2CC[C@H](C[C@@H](c3cc(O)ccc3-4)[C@H]5CO)[C@@H](C)CCSS2)cc(OC)c1O
InChIInChI=1S/C37H44O9S2/c1-18-8-11-47-48-30-7-4-19(18)12-23-24-15-21(40)5-6-22(24)31-26(45-10-9-38)16-27-33(32(31)25(23)17-39)34(30)36(42)37(46-27)20-13-28(43-2)35(41)29(14-20)44-3/h5-6,13-16,18-19,23,25,30,34,36-42H,4,7-12,17H2,1-3H3/t18-,19+,23-,25+,30+,34-,36+,37-/m0/s1
InChIKeyLAPDKKBULPKXNQ-PEYVELRPSA-N
XLogP6.49
TPSA138.07 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.88
LogP ≤ 56.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1R,3R,4S,9R,10S,11R,12S,24R)-12-(4-hydroxy-3,5-dimethoxyphenyl)-16-(2-hydroxyethoxy)-24-(hydroxymethyl)-4-methyl-13-oxa-7,8-dithiahexacyclo[12.9.3.23,9.010,26.017,25.018,23]octacosa-14,16,18(23),19,21,25-hexaene-11,21-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,9R,10S,11R,12S,24R)-12-(4-hydroxy-3,5-dimethoxyphenyl)-16-(2-hydroxyethoxy)-24-(hydroxymethyl)-4-methyl-13-oxa-7,8-dithiahexacyclo[12.9.3.23,9.010,26.017,25.018,23]octacosa-14,16,18(23),19,21,25-hexaene-11,21-diol?
The IUPAC name of (1R,3R,4S,9R,10S,11R,12S,24R)-12-(4-hydroxy-3,5-dimethoxyphenyl)-16-(2-hydroxyethoxy)-24-(hydroxymethyl)-4-methyl-13-oxa-7,8-dithiahexacyclo[12.9.3.23,9.010,26.017,25.018,23]octacosa-14,16,18(23),19,21,25-hexaene-11,21-diol (CID 163040419) is (1R,3R,4S,9R,10S,11R,12S,24R)-12-(4-hydroxy-3,5-dimethoxyphenyl)-16-(2-hydroxyethoxy)-24-(hydroxymethyl)-4-methyl-13-oxa-7,8-dithiahexacyclo[12.9.3.23,9.010,26.017,25.018,23]octacosa-14,16,18(23),19,21,25-hexaene-11,21-diol.
What is the SMILES notation for (1R,3R,4S,9R,10S,11R,12S,24R)-12-(4-hydroxy-3,5-dimethoxyphenyl)-16-(2-hydroxyethoxy)-24-(hydroxymethyl)-4-methyl-13-oxa-7,8-dithiahexacyclo[12.9.3.23,9.010,26.017,25.018,23]octacosa-14,16,18(23),19,21,25-hexaene-11,21-diol?
The canonical SMILES for (1R,3R,4S,9R,10S,11R,12S,24R)-12-(4-hydroxy-3,5-dimethoxyphenyl)-16-(2-hydroxyethoxy)-24-(hydroxymethyl)-4-methyl-13-oxa-7,8-dithiahexacyclo[12.9.3.23,9.010,26.017,25.018,23]octacosa-14,16,18(23),19,21,25-hexaene-11,21-diol is COc1cc([C@@H]2Oc3cc(OCCO)c4c5c3[C@@H]([C@H]2O)[C@H]2CC[C@H](C[C@@H](c3cc(O)ccc3-4)[C@H]5CO)[C@@H](C)CCSS2)cc(OC)c1O.
What is the InChIKey of (1R,3R,4S,9R,10S,11R,12S,24R)-12-(4-hydroxy-3,5-dimethoxyphenyl)-16-(2-hydroxyethoxy)-24-(hydroxymethyl)-4-methyl-13-oxa-7,8-dithiahexacyclo[12.9.3.23,9.010,26.017,25.018,23]octacosa-14,16,18(23),19,21,25-hexaene-11,21-diol?
The InChIKey is LAPDKKBULPKXNQ-PEYVELRPSA-N. The full InChI is InChI=1S/C37H44O9S2/c1-18-8-11-47-48-30-7-4-19(18)12-23-24-15-21(40)5-6-22(24)31-26(45-10-9-38)16-27-33(32(31)25(23)17-39)34(30)36(42)37(46-27)20-13-28(43-2)35(41)29(14-20)44-3/h5-6,13-16,18-19,23,25,30,34,36-42H,4,7-12,17H2,1-3H3/t18-,19+,23-,25+,30+,34-,36+,37-/m0/s1.
What are the key properties of (1R,3R,4S,9R,10S,11R,12S,24R)-12-(4-hydroxy-3,5-dimethoxyphenyl)-16-(2-hydroxyethoxy)-24-(hydroxymethyl)-4-methyl-13-oxa-7,8-dithiahexacyclo[12.9.3.23,9.010,26.017,25.018,23]octacosa-14,16,18(23),19,21,25-hexaene-11,21-diol?
(1R,3R,4S,9R,10S,11R,12S,24R)-12-(4-hydroxy-3,5-dimethoxyphenyl)-16-(2-hydroxyethoxy)-24-(hydroxymethyl)-4-methyl-13-oxa-7,8-dithiahexacyclo[12.9.3.23,9.010,26.017,25.018,23]octacosa-14,16,18(23),19,21,25-hexaene-11,21-diol has a molecular weight of 696.88 g/mol, XLogP of 6.49, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,9R,10S,11R,12S,24R)-12-(4-hydroxy-3,5-dimethoxyphenyl)-16-(2-hydroxyethoxy)-24-(hydroxymethyl)-4-methyl-13-oxa-7,8-dithiahexacyclo[12.9.3.23,9.010,26.017,25.018,23]octacosa-14,16,18(23),19,21,25-hexaene-11,21-diol is sourced from PubChem (CID 163040419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).