(3S,6R,19R,21R,23S,26R,33R)-25-(2,3-dihydroxypropyl)-38-hydroxy-4-(hydroxymethyl)-26-methoxy-19-methyl-13,20-dimethylidene-33-sulfanyl-2,5,24,32,36,37-hexaoxahexacyclo[29.2.2.13,6.111,14.117,21.023,27]octatriacontane-8,29-dione

C40H62O13S — CID 146199747

IUPAC(3S,6R,19R,21R,23S,26R,33R)-25-(2,3-dihydroxypropyl)-38-hydroxy-4-(hydroxymethyl)-26-methoxy-19-methyl-13,20-dimethylidene-33-sulfanyl-2,5,24,32,36,37-hexaoxahexacyclo[29.2.2.13,6.111,14.117,21.023,27]octatriacontane-8,29-dione
SMILESC=C1CC2CCC(=O)C[C@H]3OC(CO)[C@@H](OC4CCC(CC(=O)CC5[C@@H](OC)C(CC(O)CO)O[C@H]5C[C@H]5OC(CCC1O2)C[C@@H](C)C5=C)O[C@@H]4S)C3O
InChIInChI=1S/C40H62O13S/c1-20-11-27-7-9-30-21(2)12-26(48-30)6-5-23(43)15-34-37(46)39(36(19-42)52-34)53-31-10-8-28(50-40(31)54)13-24(44)14-29-33(17-32(49-27)22(20)3)51-35(38(29)47-4)16-25(45)18-41/h20,25-42,45-46,54H,2-3,5-19H2,1,4H3/t20-,25?,26?,27?,28?,29?,30?,31?,32-,33+,34-,35?,36?,37?,38-,39-,40-/m1/s1
InChIKeyFTWSPGIBPSFVQB-MBLVZCRJSA-N
MW782.99 g/mol
LogP2.77
Rot. Bonds5

About (3S,6R,19R,21R,23S,26R,33R)-25-(2,3-dihydroxypropyl)-38-hydroxy-4-(hydroxymethyl)-26-methoxy-19-methyl-13,20-dimethylidene-33-sulfanyl-2,5,24,32,36,37-hexaoxahexacyclo[29.2.2.13,6.111,14.117,21.023,27]octatriacontane-8,29-dione

(3S,6R,19R,21R,23S,26R,33R)-25-(2,3-dihydroxypropyl)-38-hydroxy-4-(hydroxymethyl)-26-methoxy-19-methyl-13,20-dimethylidene-33-sulfanyl-2,5,24,32,36,37-hexaoxahexacyclo[29.2.2.13,6.111,14.117,21.023,27]octatriacontane-8,29-dione (PubChem CID 146199747) has the molecular formula C40H62O13S and a molecular weight of 782.99 g/mol. Its IUPAC name is (3S,6R,19R,21R,23S,26R,33R)-25-(2,3-dihydroxypropyl)-38-hydroxy-4-(hydroxymethyl)-26-methoxy-19-methyl-13,20-dimethylidene-33-sulfanyl-2,5,24,32,36,37-hexaoxahexacyclo[29.2.2.13,6.111,14.117,21.023,27]octatriacontane-8,29-dione.

Molecular Properties

Compound Name(3S,6R,19R,21R,23S,26R,33R)-25-(2,3-dihydroxypropyl)-38-hydroxy-4-(hydroxymethyl)-26-methoxy-19-methyl-13,20-dimethylidene-33-sulfanyl-2,5,24,32,36,37-hexaoxahexacyclo[29.2.2.13,6.111,14.117,21.023,27]octatriacontane-8,29-dione
PubChem CID146199747
Molecular FormulaC40H62O13S
Molecular Weight782.99 g/mol
Exact Mass782.39
IUPAC Name(3S,6R,19R,21R,23S,26R,33R)-25-(2,3-dihydroxypropyl)-38-hydroxy-4-(hydroxymethyl)-26-methoxy-19-methyl-13,20-dimethylidene-33-sulfanyl-2,5,24,32,36,37-hexaoxahexacyclo[29.2.2.13,6.111,14.117,21.023,27]octatriacontane-8,29-dione
SMILESC=C1CC2CCC(=O)C[C@H]3OC(CO)[C@@H](OC4CCC(CC(=O)CC5[C@@H](OC)C(CC(O)CO)O[C@H]5C[C@H]5OC(CCC1O2)C[C@@H](C)C5=C)O[C@@H]4S)C3O
InChIInChI=1S/C40H62O13S/c1-20-11-27-7-9-30-21(2)12-26(48-30)6-5-23(43)15-34-37(46)39(36(19-42)52-34)53-31-10-8-28(50-40(31)54)13-24(44)14-29-33(17-32(49-27)22(20)3)51-35(38(29)47-4)16-25(45)18-41/h20,25-42,45-46,54H,2-3,5-19H2,1,4H3/t20-,25?,26?,27?,28?,29?,30?,31?,32-,33+,34-,35?,36?,37?,38-,39-,40-/m1/s1
InChIKeyFTWSPGIBPSFVQB-MBLVZCRJSA-N
XLogP2.77
TPSA179.67 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.99
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (3S,6R,19R,21R,23S,26R,33R)-25-(2,3-dihydroxypropyl)-38-hydroxy-4-(hydroxymethyl)-26-methoxy-19-methyl-13,20-dimethylidene-33-sulfanyl-2,5,24,32,36,37-hexaoxahexacyclo[29.2.2.13,6.111,14.117,21.023,27]octatriacontane-8,29-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,19R,21R,23S,26R,33R)-25-(2,3-dihydroxypropyl)-38-hydroxy-4-(hydroxymethyl)-26-methoxy-19-methyl-13,20-dimethylidene-33-sulfanyl-2,5,24,32,36,37-hexaoxahexacyclo[29.2.2.13,6.111,14.117,21.023,27]octatriacontane-8,29-dione?
The IUPAC name of (3S,6R,19R,21R,23S,26R,33R)-25-(2,3-dihydroxypropyl)-38-hydroxy-4-(hydroxymethyl)-26-methoxy-19-methyl-13,20-dimethylidene-33-sulfanyl-2,5,24,32,36,37-hexaoxahexacyclo[29.2.2.13,6.111,14.117,21.023,27]octatriacontane-8,29-dione (CID 146199747) is (3S,6R,19R,21R,23S,26R,33R)-25-(2,3-dihydroxypropyl)-38-hydroxy-4-(hydroxymethyl)-26-methoxy-19-methyl-13,20-dimethylidene-33-sulfanyl-2,5,24,32,36,37-hexaoxahexacyclo[29.2.2.13,6.111,14.117,21.023,27]octatriacontane-8,29-dione.
What is the SMILES notation for (3S,6R,19R,21R,23S,26R,33R)-25-(2,3-dihydroxypropyl)-38-hydroxy-4-(hydroxymethyl)-26-methoxy-19-methyl-13,20-dimethylidene-33-sulfanyl-2,5,24,32,36,37-hexaoxahexacyclo[29.2.2.13,6.111,14.117,21.023,27]octatriacontane-8,29-dione?
The canonical SMILES for (3S,6R,19R,21R,23S,26R,33R)-25-(2,3-dihydroxypropyl)-38-hydroxy-4-(hydroxymethyl)-26-methoxy-19-methyl-13,20-dimethylidene-33-sulfanyl-2,5,24,32,36,37-hexaoxahexacyclo[29.2.2.13,6.111,14.117,21.023,27]octatriacontane-8,29-dione is C=C1CC2CCC(=O)C[C@H]3OC(CO)[C@@H](OC4CCC(CC(=O)CC5[C@@H](OC)C(CC(O)CO)O[C@H]5C[C@H]5OC(CCC1O2)C[C@@H](C)C5=C)O[C@@H]4S)C3O.
What is the InChIKey of (3S,6R,19R,21R,23S,26R,33R)-25-(2,3-dihydroxypropyl)-38-hydroxy-4-(hydroxymethyl)-26-methoxy-19-methyl-13,20-dimethylidene-33-sulfanyl-2,5,24,32,36,37-hexaoxahexacyclo[29.2.2.13,6.111,14.117,21.023,27]octatriacontane-8,29-dione?
The InChIKey is FTWSPGIBPSFVQB-MBLVZCRJSA-N. The full InChI is InChI=1S/C40H62O13S/c1-20-11-27-7-9-30-21(2)12-26(48-30)6-5-23(43)15-34-37(46)39(36(19-42)52-34)53-31-10-8-28(50-40(31)54)13-24(44)14-29-33(17-32(49-27)22(20)3)51-35(38(29)47-4)16-25(45)18-41/h20,25-42,45-46,54H,2-3,5-19H2,1,4H3/t20-,25?,26?,27?,28?,29?,30?,31?,32-,33+,34-,35?,36?,37?,38-,39-,40-/m1/s1.
What are the key properties of (3S,6R,19R,21R,23S,26R,33R)-25-(2,3-dihydroxypropyl)-38-hydroxy-4-(hydroxymethyl)-26-methoxy-19-methyl-13,20-dimethylidene-33-sulfanyl-2,5,24,32,36,37-hexaoxahexacyclo[29.2.2.13,6.111,14.117,21.023,27]octatriacontane-8,29-dione?
(3S,6R,19R,21R,23S,26R,33R)-25-(2,3-dihydroxypropyl)-38-hydroxy-4-(hydroxymethyl)-26-methoxy-19-methyl-13,20-dimethylidene-33-sulfanyl-2,5,24,32,36,37-hexaoxahexacyclo[29.2.2.13,6.111,14.117,21.023,27]octatriacontane-8,29-dione has a molecular weight of 782.99 g/mol, XLogP of 2.77, 5 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,19R,21R,23S,26R,33R)-25-(2,3-dihydroxypropyl)-38-hydroxy-4-(hydroxymethyl)-26-methoxy-19-methyl-13,20-dimethylidene-33-sulfanyl-2,5,24,32,36,37-hexaoxahexacyclo[29.2.2.13,6.111,14.117,21.023,27]octatriacontane-8,29-dione is sourced from PubChem (CID 146199747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).