CAS RN: 1403937-87-0
Cyclocarioside H
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250423 | 1mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1403937-87-0
- Purity/Analytical Methods: >99.0%
1403937-87-0 / [(2S,3R,4R,5R)-3,4-dihydroxy-5-[[17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-12-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxolan-2-yl]methyl acetate
Basic Information
CAS
1403937-87-0
Multi CAS
No
Molecular Formula
C43H72O13
Molecular Weight
797.000000
Exact Mass
796.497292
SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2CC3C4(CCC(C(C4CCC3(C5(C2C(CC5)C6(CCC(O6)C(C)(C)O)C)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](O7)COC(=O)C)O)O)C)O)O)O
InChI
InChI=1S/C43H72O13/c1-21-31(45)33(47)35(49)36(52-21)53-24-19-27-40(7)15-13-28(55-37-34(48)32(46)25(54-37)20-51-22(2)44)38(3,4)26(40)12-17-41(27,8)42(9)16-11-23(30(24)42)43(10)18-14-29(56-43)39(5,6)50/h21,23-37,45-50H,11-20H2,1-10H3/t21-,23?,24?,25+,26?,27?,28?,29?,30?,31-,32+,33+,34-,35-,36+,37+,40?,41?,42?,43?/m1/s1
InChIKey
DTIMJEQQKUQIDR-QUIJJJRISA-N
Computed Properties
Structural Parameters
Heavy atom count
56
Fraction Csp3
0.98
Rotatable bonds
8
H-bond acceptors
13
H-bond donors
6
Molar refractivity
202.6
TPSA
193.83
LogP / Solubility
WLOGP
3.6
MLOGP
3.24
XLogP3
3.9
Consensus LogP
3.58
Log S (ESOL)
-6.52
Class (ESOL)
Insoluble
Log S (Ali)
-8.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.79
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
Yes
Log Kp (skin permeation)
-5.03
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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