(3S,14R,18S,21R,31R,33R,36S)-20-(2,3-dihydroxypropyl)-16-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.16,9.018,22.029,36.031,35]tetracontan-24-one

About (3S,14R,18S,21R,31R,33R,36S)-20-(2,3-dihydroxypropyl)-16-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.16,9.018,22.029,36.031,35]tetracontan-24-one

(3S,14R,18S,21R,31R,33R,36S)-20-(2,3-dihydroxypropyl)-16-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.16,9.018,22.029,36.031,35]tetracontan-24-one (PubChem CID 139316240) has the molecular formula C40H60O12 and a molecular weight of 732.91 g/mol. Its IUPAC name is (3S,14R,18S,21R,31R,33R,36S)-20-(2,3-dihydroxypropyl)-16-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.16,9.018,22.029,36.031,35]tetracontan-24-one.

Molecular Properties

Compound Name	(3S,14R,18S,21R,31R,33R,36S)-20-(2,3-dihydroxypropyl)-16-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.16,9.018,22.029,36.031,35]tetracontan-24-one
PubChem CID	139316240
Molecular Formula	C40H60O12
Molecular Weight	732.91 g/mol
Exact Mass	732.41
IUPAC Name	(3S,14R,18S,21R,31R,33R,36S)-20-(2,3-dihydroxypropyl)-16-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.16,9.018,22.029,36.031,35]tetracontan-24-one
SMILES	C=C1C(C)CCCCC2OC(CCC34CC5OC6C(OC7CCC(CC(=O)CC8C(CC1O)OC(CC(O)CO)C8OC)OC7C6O3)C5O4)CC2=C
InChI	InChI=1S/C40H60O12/c1-20-7-5-6-8-29-21(2)13-26(46-29)11-12-40-18-33-36(51-40)37-38(50-33)39(52-40)35-30(49-37)10-9-25(47-35)14-23(42)15-27-31(17-28(44)22(20)3)48-32(34(27)45-4)16-24(43)19-41/h20,24-39,41,43-44H,2-3,5-19H2,1,4H3
InChIKey	LGVYADLVGZCUAA-UHFFFAOYSA-N
XLogP	3.46
TPSA	151.60 Å²
H-Bond Donors	3
H-Bond Acceptors	12
Rotatable Bonds	4
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.91
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,14R,18S,21R,31R,33R,36S)-20-(2,3-dihydroxypropyl)-16-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.16,9.018,22.029,36.031,35]tetracontan-24-one?

The IUPAC name of (3S,14R,18S,21R,31R,33R,36S)-20-(2,3-dihydroxypropyl)-16-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.16,9.018,22.029,36.031,35]tetracontan-24-one (CID 139316240) is (3S,14R,18S,21R,31R,33R,36S)-20-(2,3-dihydroxypropyl)-16-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.16,9.018,22.029,36.031,35]tetracontan-24-one.

What is the SMILES notation for (3S,14R,18S,21R,31R,33R,36S)-20-(2,3-dihydroxypropyl)-16-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.16,9.018,22.029,36.031,35]tetracontan-24-one?

The canonical SMILES for (3S,14R,18S,21R,31R,33R,36S)-20-(2,3-dihydroxypropyl)-16-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.16,9.018,22.029,36.031,35]tetracontan-24-one is C=C1C(C)CCCCC2OC(CCC34CC5OC6C(OC7CCC(CC(=O)CC8C(CC1O)OC(CC(O)CO)C8OC)OC7C6O3)C5O4)CC2=C.

What is the InChIKey of (3S,14R,18S,21R,31R,33R,36S)-20-(2,3-dihydroxypropyl)-16-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.16,9.018,22.029,36.031,35]tetracontan-24-one?

The InChIKey is LGVYADLVGZCUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60O12/c1-20-7-5-6-8-29-21(2)13-26(46-29)11-12-40-18-33-36(51-40)37-38(50-33)39(52-40)35-30(49-37)10-9-25(47-35)14-23(42)15-27-31(17-28(44)22(20)3)48-32(34(27)45-4)16-24(43)19-41/h20,24-39,41,43-44H,2-3,5-19H2,1,4H3.

What are the key properties of (3S,14R,18S,21R,31R,33R,36S)-20-(2,3-dihydroxypropyl)-16-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.16,9.018,22.029,36.031,35]tetracontan-24-one?

(3S,14R,18S,21R,31R,33R,36S)-20-(2,3-dihydroxypropyl)-16-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.16,9.018,22.029,36.031,35]tetracontan-24-one has a molecular weight of 732.91 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,14R,18S,21R,31R,33R,36S)-20-(2,3-dihydroxypropyl)-16-hydroxy-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,32.13,33.16,9.018,22.029,36.031,35]tetracontan-24-one is sourced from PubChem (CID 139316240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).