(1S,3S,6S,9S,12S,14R,16R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2R)-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 52945454

IUPAC(1S,3S,6S,9S,12S,14R,16R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2R)-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=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6C(O[C@H]7CC[C@H](CC(=O)O[C@@H]8[C@@H](OC)[C@H](C[C@@H](O)CO)O[C@H]8C[C@H]8O[C@@H](CC[C@@H]1O2)C[C@@H](C)C8=C)O[C@@H]7[C@@H]6O3)[C@H]5O4
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-ZMZCJVSISA-N
MW732.86 g/mol
LogP2.81
Rot. Bonds4

About (1S,3S,6S,9S,12S,14R,16R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2R)-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

(1S,3S,6S,9S,12S,14R,16R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2R)-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 52945454) has the molecular formula C39H56O13 and a molecular weight of 732.86 g/mol. Its IUPAC name is (1S,3S,6S,9S,12S,14R,16R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2R)-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(1S,3S,6S,9S,12S,14R,16R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2R)-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 CID52945454
Molecular FormulaC39H56O13
Molecular Weight732.86 g/mol
Exact Mass732.37
IUPAC Name(1S,3S,6S,9S,12S,14R,16R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2R)-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=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6C(O[C@H]7CC[C@H](CC(=O)O[C@@H]8[C@@H](OC)[C@H](C[C@@H](O)CO)O[C@H]8C[C@H]8O[C@@H](CC[C@@H]1O2)C[C@@H](C)C8=C)O[C@@H]7[C@@H]6O3)[C@H]5O4
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-ZMZCJVSISA-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 (1S,3S,6S,9S,12S,14R,16R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2R)-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 (1S,3S,6S,9S,12S,14R,16R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2R)-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 (1S,3S,6S,9S,12S,14R,16R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2R)-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 52945454) is (1S,3S,6S,9S,12S,14R,16R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2R)-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 (1S,3S,6S,9S,12S,14R,16R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2R)-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 (1S,3S,6S,9S,12S,14R,16R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2R)-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=C1C[C@@H]2CC[C@@]34C[C@@H]5O[C@@H]6C(O[C@H]7CC[C@H](CC(=O)O[C@@H]8[C@@H](OC)[C@H](C[C@@H](O)CO)O[C@H]8C[C@H]8O[C@@H](CC[C@@H]1O2)C[C@@H](C)C8=C)O[C@@H]7[C@@H]6O3)[C@H]5O4.
What is the InChIKey of (1S,3S,6S,9S,12S,14R,16R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2R)-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-ZMZCJVSISA-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 (1S,3S,6S,9S,12S,14R,16R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2R)-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?
(1S,3S,6S,9S,12S,14R,16R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2R)-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 (1S,3S,6S,9S,12S,14R,16R,18S,20S,21S,22S,26R,29S,32S,33S,35R,36S)-20-[(2R)-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 52945454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).