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CAS 1188282-02-1 15,16-Di-O-acetyldarutoside molecular structure lightbox
CAS RN: 1188282-02-1

15,16-Di-O-acetyldarutoside

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Batchno.20260607 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1188282-02-1
  • Purity/Analytical Methods: >99.0%
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1188282-02-1 / [(2R)-2-[(2S,4aR,4bS,7R,8aS)-2,4b,8,8-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-acetyloxyethyl] acetate

15,16-Di-O-acetyldarutoside | [(2R)-2-[(2S,4aR,4bS,7R,8aS)-2,4b,8,8-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-acetyloxyethyl] acetate | orb1683893

Standard CAS: 1188282-02-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1188282-02-1
Multi CAS
Yes
Molecular Formula
C30H48O10
Molecular Weight
568.700000
Exact Mass
568.324748
SMILES
CC(=O)OC[C@@H]([C@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)C)OC(=O)C
InChI
InChI=1S/C30H48O10/c1-16(32)37-15-23(38-17(2)33)29(5)11-9-19-18(13-29)7-8-21-28(3,4)22(10-12-30(19,21)6)40-27-26(36)25(35)24(34)20(14-31)39-27/h13,19-27,31,34-36H,7-12,14-15H2,1-6H3/t19-,20-,21-,22-,23+,24-,25+,26-,27+,29+,30+/m1/s1
InChIKey
AALUKTCMUIGJEG-PECRXMDHSA-N
Synonyms
15,16-Di-O-acetyldarutoside [(2R)-2-[(2S,4aR,4bS,7R,8aS)-2,4b,8,8-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-acetyloxyethyl] acetate orb1683893 HY-N1496 AKOS032962194

Computed Properties

Structural Parameters

Heavy atom count
40
Fraction Csp3
0.87
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
4
Molar refractivity
143.59
TPSA
151.98

LogP / Solubility

WLOGP
2.25
MLOGP
2.02
XLogP3
2.8
Consensus LogP
2.36
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.06
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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