(1R,4S,6R,21R,28R)-27-(2,3-dihydroxypropyl)-2,5-dihydroxy-28-methoxy-21-methyl-15,22-dimethylidene-9,26,37,38,39,40,41-heptaoxaheptacyclo[31.3.1.13,6.14,36.113,16.119,23.025,29]hentetracontan-31-one

C41H64O13 — CID 139316013

IUPAC(1R,4S,6R,21R,28R)-27-(2,3-dihydroxypropyl)-2,5-dihydroxy-28-methoxy-21-methyl-15,22-dimethylidene-9,26,37,38,39,40,41-heptaoxaheptacyclo[31.3.1.13,6.14,36.113,16.119,23.025,29]hentetracontan-31-one
SMILESC=C1CC2CCCOCC[C@H]3OC4C(O)[C@H]5OC(CCC5O[C@H]4C3O)CC(=O)CC3C(CC4OC(CCC1O2)C[C@@H](C)C4=C)OC(CC(O)CO)[C@@H]3OC
InChIInChI=1S/C41H64O13/c1-21-14-27-7-9-30-22(2)15-26(49-30)6-5-12-48-13-11-31-36(45)40-41(53-31)37(46)39-32(54-40)10-8-28(51-39)16-24(43)17-29-34(19-33(50-27)23(21)3)52-35(38(29)47-4)18-25(44)20-42/h21,25-42,44-46H,2-3,5-20H2,1,4H3/t21-,25?,26?,27?,28?,29?,30?,31-,32?,33?,34?,35?,36?,37?,38-,39+,40+,41?/m1/s1
InChIKeyLFLKWHYFGIOAHH-BXSXKPPGSA-N
MW764.95 g/mol
LogP2.72
Rot. Bonds4

About (1R,4S,6R,21R,28R)-27-(2,3-dihydroxypropyl)-2,5-dihydroxy-28-methoxy-21-methyl-15,22-dimethylidene-9,26,37,38,39,40,41-heptaoxaheptacyclo[31.3.1.13,6.14,36.113,16.119,23.025,29]hentetracontan-31-one

(1R,4S,6R,21R,28R)-27-(2,3-dihydroxypropyl)-2,5-dihydroxy-28-methoxy-21-methyl-15,22-dimethylidene-9,26,37,38,39,40,41-heptaoxaheptacyclo[31.3.1.13,6.14,36.113,16.119,23.025,29]hentetracontan-31-one (PubChem CID 139316013) has the molecular formula C41H64O13 and a molecular weight of 764.95 g/mol. Its IUPAC name is (1R,4S,6R,21R,28R)-27-(2,3-dihydroxypropyl)-2,5-dihydroxy-28-methoxy-21-methyl-15,22-dimethylidene-9,26,37,38,39,40,41-heptaoxaheptacyclo[31.3.1.13,6.14,36.113,16.119,23.025,29]hentetracontan-31-one.

Molecular Properties

Compound Name(1R,4S,6R,21R,28R)-27-(2,3-dihydroxypropyl)-2,5-dihydroxy-28-methoxy-21-methyl-15,22-dimethylidene-9,26,37,38,39,40,41-heptaoxaheptacyclo[31.3.1.13,6.14,36.113,16.119,23.025,29]hentetracontan-31-one
PubChem CID139316013
Molecular FormulaC41H64O13
Molecular Weight764.95 g/mol
Exact Mass764.43
IUPAC Name(1R,4S,6R,21R,28R)-27-(2,3-dihydroxypropyl)-2,5-dihydroxy-28-methoxy-21-methyl-15,22-dimethylidene-9,26,37,38,39,40,41-heptaoxaheptacyclo[31.3.1.13,6.14,36.113,16.119,23.025,29]hentetracontan-31-one
SMILESC=C1CC2CCCOCC[C@H]3OC4C(O)[C@H]5OC(CCC5O[C@H]4C3O)CC(=O)CC3C(CC4OC(CCC1O2)C[C@@H](C)C4=C)OC(CC(O)CO)[C@@H]3OC
InChIInChI=1S/C41H64O13/c1-21-14-27-7-9-30-22(2)15-26(49-30)6-5-12-48-13-11-31-36(45)40-41(53-31)37(46)39-32(54-40)10-8-28(51-39)16-24(43)17-29-34(19-33(50-27)23(21)3)52-35(38(29)47-4)18-25(44)20-42/h21,25-42,44-46H,2-3,5-20H2,1,4H3/t21-,25?,26?,27?,28?,29?,30?,31-,32?,33?,34?,35?,36?,37?,38-,39+,40+,41?/m1/s1
InChIKeyLFLKWHYFGIOAHH-BXSXKPPGSA-N
XLogP2.72
TPSA171.83 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.95
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (1R,4S,6R,21R,28R)-27-(2,3-dihydroxypropyl)-2,5-dihydroxy-28-methoxy-21-methyl-15,22-dimethylidene-9,26,37,38,39,40,41-heptaoxaheptacyclo[31.3.1.13,6.14,36.113,16.119,23.025,29]hentetracontan-31-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R,21R,28R)-27-(2,3-dihydroxypropyl)-2,5-dihydroxy-28-methoxy-21-methyl-15,22-dimethylidene-9,26,37,38,39,40,41-heptaoxaheptacyclo[31.3.1.13,6.14,36.113,16.119,23.025,29]hentetracontan-31-one?
The IUPAC name of (1R,4S,6R,21R,28R)-27-(2,3-dihydroxypropyl)-2,5-dihydroxy-28-methoxy-21-methyl-15,22-dimethylidene-9,26,37,38,39,40,41-heptaoxaheptacyclo[31.3.1.13,6.14,36.113,16.119,23.025,29]hentetracontan-31-one (CID 139316013) is (1R,4S,6R,21R,28R)-27-(2,3-dihydroxypropyl)-2,5-dihydroxy-28-methoxy-21-methyl-15,22-dimethylidene-9,26,37,38,39,40,41-heptaoxaheptacyclo[31.3.1.13,6.14,36.113,16.119,23.025,29]hentetracontan-31-one.
What is the SMILES notation for (1R,4S,6R,21R,28R)-27-(2,3-dihydroxypropyl)-2,5-dihydroxy-28-methoxy-21-methyl-15,22-dimethylidene-9,26,37,38,39,40,41-heptaoxaheptacyclo[31.3.1.13,6.14,36.113,16.119,23.025,29]hentetracontan-31-one?
The canonical SMILES for (1R,4S,6R,21R,28R)-27-(2,3-dihydroxypropyl)-2,5-dihydroxy-28-methoxy-21-methyl-15,22-dimethylidene-9,26,37,38,39,40,41-heptaoxaheptacyclo[31.3.1.13,6.14,36.113,16.119,23.025,29]hentetracontan-31-one is C=C1CC2CCCOCC[C@H]3OC4C(O)[C@H]5OC(CCC5O[C@H]4C3O)CC(=O)CC3C(CC4OC(CCC1O2)C[C@@H](C)C4=C)OC(CC(O)CO)[C@@H]3OC.
What is the InChIKey of (1R,4S,6R,21R,28R)-27-(2,3-dihydroxypropyl)-2,5-dihydroxy-28-methoxy-21-methyl-15,22-dimethylidene-9,26,37,38,39,40,41-heptaoxaheptacyclo[31.3.1.13,6.14,36.113,16.119,23.025,29]hentetracontan-31-one?
The InChIKey is LFLKWHYFGIOAHH-BXSXKPPGSA-N. The full InChI is InChI=1S/C41H64O13/c1-21-14-27-7-9-30-22(2)15-26(49-30)6-5-12-48-13-11-31-36(45)40-41(53-31)37(46)39-32(54-40)10-8-28(51-39)16-24(43)17-29-34(19-33(50-27)23(21)3)52-35(38(29)47-4)18-25(44)20-42/h21,25-42,44-46H,2-3,5-20H2,1,4H3/t21-,25?,26?,27?,28?,29?,30?,31-,32?,33?,34?,35?,36?,37?,38-,39+,40+,41?/m1/s1.
What are the key properties of (1R,4S,6R,21R,28R)-27-(2,3-dihydroxypropyl)-2,5-dihydroxy-28-methoxy-21-methyl-15,22-dimethylidene-9,26,37,38,39,40,41-heptaoxaheptacyclo[31.3.1.13,6.14,36.113,16.119,23.025,29]hentetracontan-31-one?
(1R,4S,6R,21R,28R)-27-(2,3-dihydroxypropyl)-2,5-dihydroxy-28-methoxy-21-methyl-15,22-dimethylidene-9,26,37,38,39,40,41-heptaoxaheptacyclo[31.3.1.13,6.14,36.113,16.119,23.025,29]hentetracontan-31-one has a molecular weight of 764.95 g/mol, XLogP of 2.72, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R,21R,28R)-27-(2,3-dihydroxypropyl)-2,5-dihydroxy-28-methoxy-21-methyl-15,22-dimethylidene-9,26,37,38,39,40,41-heptaoxaheptacyclo[31.3.1.13,6.14,36.113,16.119,23.025,29]hentetracontan-31-one is sourced from PubChem (CID 139316013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).