(3S,6S,9S,12S,14R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one

C39H56O13 — CID 73354427

IUPAC(3S,6S,9S,12S,14R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
SMILESC=C1C2C[C@@H]3O[C@@H](C[C@H](O)CO)[C@H](OC)[C@H]3OC(=O)C[C@H]3CC[C@@H]4OC5[C@H]6O[C@H]7C[C@](CC[C@H]8CC(=C)[C@H](CC[C@@H](C[C@H]1C)O2)O8)(OC6[C@H]4O3)O[C@H]57
InChIInChI=1S/C39H56O13/c1-18-11-22-5-7-25-19(2)12-24(44-25)9-10-39-16-30-35(51-39)36-37(49-30)38(52-39)33-26(48-36)8-6-23(46-33)14-31(42)50-34-29(15-27(45-22)20(18)3)47-28(32(34)43-4)13-21(41)17-40/h18,21-30,32-38,40-41H,2-3,5-17H2,1,4H3/t18-,21+,22+,23-,24+,25+,26+,27?,28+,29+,30+,32+,33+,34+,35+,36?,37-,38?,39+/m1/s1
InChIKeyLHPCBUYJHHGDJV-UIZONBCKSA-N
MW732.86 g/mol
LogP2.81
Rot. Bonds4

About (3S,6S,9S,12S,14R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one

(3S,6S,9S,12S,14R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one (PubChem CID 73354427) has the molecular formula C39H56O13 and a molecular weight of 732.86 g/mol. Its IUPAC name is (3S,6S,9S,12S,14R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one.

Molecular Properties

Compound Name(3S,6S,9S,12S,14R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
PubChem CID73354427
Molecular FormulaC39H56O13
Molecular Weight732.86 g/mol
Exact Mass732.37
IUPAC Name(3S,6S,9S,12S,14R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
SMILESC=C1C2C[C@@H]3O[C@@H](C[C@H](O)CO)[C@H](OC)[C@H]3OC(=O)C[C@H]3CC[C@@H]4OC5[C@H]6O[C@H]7C[C@](CC[C@H]8CC(=C)[C@H](CC[C@@H](C[C@H]1C)O2)O8)(OC6[C@H]4O3)O[C@H]57
InChIInChI=1S/C39H56O13/c1-18-11-22-5-7-25-19(2)12-24(44-25)9-10-39-16-30-35(51-39)36-37(49-30)38(52-39)33-26(48-36)8-6-23(46-33)14-31(42)50-34-29(15-27(45-22)20(18)3)47-28(32(34)43-4)13-21(41)17-40/h18,21-30,32-38,40-41H,2-3,5-17H2,1,4H3/t18-,21+,22+,23-,24+,25+,26+,27?,28+,29+,30+,32+,33+,34+,35+,36?,37-,38?,39+/m1/s1
InChIKeyLHPCBUYJHHGDJV-UIZONBCKSA-N
XLogP2.81
TPSA149.83 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.86
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,12S,14R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,14R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one?
The IUPAC name of (3S,6S,9S,12S,14R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one (CID 73354427) is (3S,6S,9S,12S,14R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one.
What is the SMILES notation for (3S,6S,9S,12S,14R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one?
The canonical SMILES for (3S,6S,9S,12S,14R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one is C=C1C2C[C@@H]3O[C@@H](C[C@H](O)CO)[C@H](OC)[C@H]3OC(=O)C[C@H]3CC[C@@H]4OC5[C@H]6O[C@H]7C[C@](CC[C@H]8CC(=C)[C@H](CC[C@@H](C[C@H]1C)O2)O8)(OC6[C@H]4O3)O[C@H]57.
What is the InChIKey of (3S,6S,9S,12S,14R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one?
The InChIKey is LHPCBUYJHHGDJV-UIZONBCKSA-N. The full InChI is InChI=1S/C39H56O13/c1-18-11-22-5-7-25-19(2)12-24(44-25)9-10-39-16-30-35(51-39)36-37(49-30)38(52-39)33-26(48-36)8-6-23(46-33)14-31(42)50-34-29(15-27(45-22)20(18)3)47-28(32(34)43-4)13-21(41)17-40/h18,21-30,32-38,40-41H,2-3,5-17H2,1,4H3/t18-,21+,22+,23-,24+,25+,26+,27?,28+,29+,30+,32+,33+,34+,35+,36?,37-,38?,39+/m1/s1.
What are the key properties of (3S,6S,9S,12S,14R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one?
(3S,6S,9S,12S,14R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one has a molecular weight of 732.86 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,14R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,23,30,34,37,39,40,41-nonaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one is sourced from PubChem (CID 73354427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).