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Gracillin

CAS: 19083-00-2 | C45H72O17

2D Structure

3D Structure

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Basic Information

CAS Registry Number: 19083-00-2
Molecular Formula: C45H72O17
Molecular Mass: 885.05 g/mol

Names and Synonyms:

Gracillin
β-D-Glucopyranoside, (3β,25R)-spirost-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-
Gracillin
(3β,25R)-Spirost-5-en-3-yl O-6-deoxy-α-L-mannopyranosyl-(1→2)-O-[β-D-glucopyranosyl-(1→3)]-β-D-glucopyranoside
Diosgenin 3-O-β-gracillimatrioside
Gracilline
Lilioglycoside G
Diosgenin 3-O-(α-L-rhamnopyranosyl(1→2)-[β-D-glucopyranosyl(1→3)])-β-D-glucopyranoside
NSC 698787
25(R)-Diosgenin 3-O-β-D-glucopyranosyl-(1→3)-[α-L-rhamnopyranosyl-(1→2)]-β-D-glucopyranoside
Dulcamarin C

Identifiers:

SMILES:
C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChI:
InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(53)34(51)31(48)21(3)56-40)38(33(50)29(17-47)59-42)60-41-37(54)35(52)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1

Key Properties

Melting Point
290-293 °C CAS Common Chemistry

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment
200 ppm 180 160 140 120 100 80 60 40 20 0 ppm
Shift (ppm) DEPT Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 885.05 g/mol CAS Common Chemistry
885.0540000000001 g/mol RDKit
884.4769508439999 g/mol RDKit
Canonical SMILES OCC1OC(OC2C(O)C(OC(OC3CC4=CCC5C(CCC6(C)C5CC7OC8(OCC(C)CC8)C(C)C76)C4(C)CC3)C2OC9OC(C)C(O)C(O)C9O)CO)C(O)C(O)C1O CAS Common Chemistry
InChI InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(53)34(51)31(48)21(3)56-40)38(33(50)29(17-47)59-42)60-41-37(54)35(52)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36-,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1 CAS Common Chemistry
InChI Key InChIKey=YQEMAEKYNNOCBY-IEMDQPGHSA-N CAS Common Chemistry
Melting Point 290-293 °C CAS Common Chemistry
Name Gracillin CAS Common Chemistry
Heavy Atom Count 62 RDKit
Hydrogen Bond Acceptors 17 RDKit
Hydrogen Bond Donors 9 RDKit
Rotatable Bonds 8 RDKit
Aromatic Ring Count 0 RDKit
Topological Polar Surface Area 255.90999999999994 Ų RDKit
LogP 0.2141000000000075 RDKit
Molar Refractivity 214.1891999999993 RDKit

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