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CAS 1514669-21-6 SwieteMahalactone molecular structure lightbox
CAS RN: 1514669-21-6

SwieteMahalactone

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Batchno.20250908 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1514669-21-6
  • Purity/Analytical Methods: >99.0%
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1514669-21-6 / methyl 2-[15-(furan-3-yl)-4,6-dihydroxy-8,10,14-trimethyl-3,17-dioxo-2,16-dioxahexacyclo[9.8.0.01,5.04,8.06,10.014,19]nonadec-18-en-9-yl]-2-hydroxyacetate

Standard CAS: 1514669-21-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1514669-21-6
Multi CAS
No
Molecular Formula
C27H30O10
Molecular Weight
514.500000
Exact Mass
514.183897
SMILES
CC12CCC3C4(C(C5(CC4(C6C3(C1=CC(=O)OC2C7=COC=C7)OC(=O)C65O)O)C)C(C(=O)OC)O)C
InChI
InChI=1S/C27H30O10/c1-22-7-5-13-24(3)17(16(29)19(30)34-4)23(2)11-25(24,32)20-26(13,37-21(31)27(20,23)33)14(22)9-15(28)36-18(22)12-6-8-35-10-12/h6,8-10,13,16-18,20,29,32-33H,5,7,11H2,1-4H3/t13-,16+,17+,18+,20+,22-,23-,24-,25+,26+,27-/m1/s1
InChIKey
HHKXOKUGOZKYPR-JTNCFZDESA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
10
H-bond donors
3
Molar refractivity
121.01
TPSA
152.73

LogP / Solubility

WLOGP
1.19
MLOGP
1.08
XLogP3
0.4
Consensus LogP
0.89
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly soluble

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)
-5.02

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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