(1S,2R,6S,7S,12R,13R,16S,20R,21R,24S,26R,29R)-1,4,4,10,10,14,14,21,25,25,29-undecamethyl-3,5,9,11-tetraoxaheptacyclo[15.12.0.02,6.07,12.07,16.020,29.021,26]nonacos-17-ene-13,24-diol

C36H58O6 — CID 44559566

IUPAC(1S,2R,6S,7S,12R,13R,16S,20R,21R,24S,26R,29R)-1,4,4,10,10,14,14,21,25,25,29-undecamethyl-3,5,9,11-tetraoxaheptacyclo[15.12.0.02,6.07,12.07,16.020,29.021,26]nonacos-17-ene-13,24-diol
SMILESCC1(C)OC[C@@]23[C@@H]4OC(C)(C)O[C@@H]4[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]2CC(C)(C)[C@@H](O)[C@@H]3O1
InChIInChI=1S/C36H58O6/c1-29(2)18-21-20-12-13-23-33(9)16-15-24(37)30(3,4)22(33)14-17-34(23,10)35(20,11)27-28(42-32(7,8)41-27)36(21)19-39-31(5,6)40-26(36)25(29)38/h12,21-28,37-38H,13-19H2,1-11H3/t21-,22-,23+,24-,25-,26-,27-,28+,33-,34+,35-,36+/m0/s1
InChIKeyPTKMWQFUPJEOER-UTAJMZNMSA-N
MW586.85 g/mol
LogP6.62
Rot. Bonds

About (1S,2R,6S,7S,12R,13R,16S,20R,21R,24S,26R,29R)-1,4,4,10,10,14,14,21,25,25,29-undecamethyl-3,5,9,11-tetraoxaheptacyclo[15.12.0.02,6.07,12.07,16.020,29.021,26]nonacos-17-ene-13,24-diol

(1S,2R,6S,7S,12R,13R,16S,20R,21R,24S,26R,29R)-1,4,4,10,10,14,14,21,25,25,29-undecamethyl-3,5,9,11-tetraoxaheptacyclo[15.12.0.02,6.07,12.07,16.020,29.021,26]nonacos-17-ene-13,24-diol (PubChem CID 44559566) has the molecular formula C36H58O6 and a molecular weight of 586.85 g/mol. Its IUPAC name is (1S,2R,6S,7S,12R,13R,16S,20R,21R,24S,26R,29R)-1,4,4,10,10,14,14,21,25,25,29-undecamethyl-3,5,9,11-tetraoxaheptacyclo[15.12.0.02,6.07,12.07,16.020,29.021,26]nonacos-17-ene-13,24-diol.

Molecular Properties

Compound Name(1S,2R,6S,7S,12R,13R,16S,20R,21R,24S,26R,29R)-1,4,4,10,10,14,14,21,25,25,29-undecamethyl-3,5,9,11-tetraoxaheptacyclo[15.12.0.02,6.07,12.07,16.020,29.021,26]nonacos-17-ene-13,24-diol
PubChem CID44559566
Molecular FormulaC36H58O6
Molecular Weight586.85 g/mol
Exact Mass586.42
IUPAC Name(1S,2R,6S,7S,12R,13R,16S,20R,21R,24S,26R,29R)-1,4,4,10,10,14,14,21,25,25,29-undecamethyl-3,5,9,11-tetraoxaheptacyclo[15.12.0.02,6.07,12.07,16.020,29.021,26]nonacos-17-ene-13,24-diol
SMILESCC1(C)OC[C@@]23[C@@H]4OC(C)(C)O[C@@H]4[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]2CC(C)(C)[C@@H](O)[C@@H]3O1
InChIInChI=1S/C36H58O6/c1-29(2)18-21-20-12-13-23-33(9)16-15-24(37)30(3,4)22(33)14-17-34(23,10)35(20,11)27-28(42-32(7,8)41-27)36(21)19-39-31(5,6)40-26(36)25(29)38/h12,21-28,37-38H,13-19H2,1-11H3/t21-,22-,23+,24-,25-,26-,27-,28+,33-,34+,35-,36+/m0/s1
InChIKeyPTKMWQFUPJEOER-UTAJMZNMSA-N
XLogP6.62
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.85
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7S,12R,13R,16S,20R,21R,24S,26R,29R)-1,4,4,10,10,14,14,21,25,25,29-undecamethyl-3,5,9,11-tetraoxaheptacyclo[15.12.0.02,6.07,12.07,16.020,29.021,26]nonacos-17-ene-13,24-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ginsenoside Rg3
CID 9918693
Ginsenoside Rg1
CID 441923
Ginsenoside Rh1
CID 12855920
Ginsenoside K
CID 9852086
Ginsenoside Rg2
CID 21599924
Ginsenoside Rh2
CID 119307
Ginsenoside Rg5
CID 11550001
Ginsenoside Rf
CID 441922
Ginsenoside Rh4
CID 21599928
Ginsenoside F1
CID 9809542
Ginsenoside Rk1
CID 11499198
Ginsenoside F2
CID 9918692

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S,12R,13R,16S,20R,21R,24S,26R,29R)-1,4,4,10,10,14,14,21,25,25,29-undecamethyl-3,5,9,11-tetraoxaheptacyclo[15.12.0.02,6.07,12.07,16.020,29.021,26]nonacos-17-ene-13,24-diol?
The IUPAC name of (1S,2R,6S,7S,12R,13R,16S,20R,21R,24S,26R,29R)-1,4,4,10,10,14,14,21,25,25,29-undecamethyl-3,5,9,11-tetraoxaheptacyclo[15.12.0.02,6.07,12.07,16.020,29.021,26]nonacos-17-ene-13,24-diol (CID 44559566) is (1S,2R,6S,7S,12R,13R,16S,20R,21R,24S,26R,29R)-1,4,4,10,10,14,14,21,25,25,29-undecamethyl-3,5,9,11-tetraoxaheptacyclo[15.12.0.02,6.07,12.07,16.020,29.021,26]nonacos-17-ene-13,24-diol.
What is the SMILES notation for (1S,2R,6S,7S,12R,13R,16S,20R,21R,24S,26R,29R)-1,4,4,10,10,14,14,21,25,25,29-undecamethyl-3,5,9,11-tetraoxaheptacyclo[15.12.0.02,6.07,12.07,16.020,29.021,26]nonacos-17-ene-13,24-diol?
The canonical SMILES for (1S,2R,6S,7S,12R,13R,16S,20R,21R,24S,26R,29R)-1,4,4,10,10,14,14,21,25,25,29-undecamethyl-3,5,9,11-tetraoxaheptacyclo[15.12.0.02,6.07,12.07,16.020,29.021,26]nonacos-17-ene-13,24-diol is CC1(C)OC[C@@]23[C@@H]4OC(C)(C)O[C@@H]4[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]2CC(C)(C)[C@@H](O)[C@@H]3O1.
What is the InChIKey of (1S,2R,6S,7S,12R,13R,16S,20R,21R,24S,26R,29R)-1,4,4,10,10,14,14,21,25,25,29-undecamethyl-3,5,9,11-tetraoxaheptacyclo[15.12.0.02,6.07,12.07,16.020,29.021,26]nonacos-17-ene-13,24-diol?
The InChIKey is PTKMWQFUPJEOER-UTAJMZNMSA-N. The full InChI is InChI=1S/C36H58O6/c1-29(2)18-21-20-12-13-23-33(9)16-15-24(37)30(3,4)22(33)14-17-34(23,10)35(20,11)27-28(42-32(7,8)41-27)36(21)19-39-31(5,6)40-26(36)25(29)38/h12,21-28,37-38H,13-19H2,1-11H3/t21-,22-,23+,24-,25-,26-,27-,28+,33-,34+,35-,36+/m0/s1.
What are the key properties of (1S,2R,6S,7S,12R,13R,16S,20R,21R,24S,26R,29R)-1,4,4,10,10,14,14,21,25,25,29-undecamethyl-3,5,9,11-tetraoxaheptacyclo[15.12.0.02,6.07,12.07,16.020,29.021,26]nonacos-17-ene-13,24-diol?
(1S,2R,6S,7S,12R,13R,16S,20R,21R,24S,26R,29R)-1,4,4,10,10,14,14,21,25,25,29-undecamethyl-3,5,9,11-tetraoxaheptacyclo[15.12.0.02,6.07,12.07,16.020,29.021,26]nonacos-17-ene-13,24-diol has a molecular weight of 586.85 g/mol, XLogP of 6.62, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S,12R,13R,16S,20R,21R,24S,26R,29R)-1,4,4,10,10,14,14,21,25,25,29-undecamethyl-3,5,9,11-tetraoxaheptacyclo[15.12.0.02,6.07,12.07,16.020,29.021,26]nonacos-17-ene-13,24-diol is sourced from PubChem (CID 44559566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).