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CAS 1987882-63-2 2-Doramectin molecular structure lightbox
CAS RN: 1987882-63-2

2-Doramectin

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Batchno.20260216 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1987882-63-2
  • Purity/Analytical Methods: >99.0%
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1987882-63-2 / (2R,3S,4'S,6S,8'R,10'Z,12'S,13'S,14'Z,20'R,21'R,22'S,24'R)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one

Standard CAS: 1987882-63-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1987882-63-2
Multi CAS
No
Molecular Formula
C50H74O14
Molecular Weight
899.100000
Exact Mass
898.507857
SMILES
C[C@H]1/C=C\C=C2CO[C@H]3[C@@]2(C(=C[C@@H]([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(\[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)/C)O[C@]7(C4)C=C[C@@H]([C@H](O7)C8CCCCC8)C)O
InChI
InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29-33,35-36,38-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12-,28-17-,34-16?/t27-,29-,30-,31-,32-,35+,36-,38-,39-,40-,41-,42+,43-,44-,45-,46-,47+,49+,50+/m0/s1
InChIKey
VZOJDURAMSCPBY-BSRNKLFSSA-N

Computed Properties

Structural Parameters

Heavy atom count
64
Fraction Csp3
0.78
Rotatable bonds
7
H-bond acceptors
14
H-bond donors
3
Molar refractivity
234.43
TPSA
170.06

LogP / Solubility

WLOGP
5.91
MLOGP
5.29
XLogP3
5.1
Consensus LogP
5.43
Log S (ESOL)
-8.68
Class (ESOL)
Insoluble
Log S (Ali)
-11.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.25
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)
-4.01

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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