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CAS 2143934-06-7 Fidaxomicin D7 molecular structure lightbox
CAS RN: 2143934-06-7

Fidaxomicin D7

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Batchno.20260216 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS2143934-06-7
  • Purity/Analytical Methods: >99.0%
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2143934-06-7 / [(2R,3S,4S,5S,6R)-6-[[(3Z,5Z,8R,9Z,11S,12R,13Z,15Z,18S)-12-[(3R,4S,5R)-3,4-dihydroxy-6,6-dimethyl-5-[2,3,3,3-tetradeuterio-2-(trideuteriomethyl)propanoyl]oxyoxan-2-yl]oxy-11-ethyl-8-hydroxy-18-[(1R)-1-hydroxyethyl]-9,13,15-trimethyl-2-oxo-1-oxacyclooctadeca-3,5,9,13,15-pentaen-3-yl]methoxy]-4-hydroxy-5-methoxy-2-methyloxan-3-yl] 3,5-dichloro-2-ethyl-4,6-dihydroxybenzoate

Standard CAS: 2143934-06-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2143934-06-7
Multi CAS
No
Molecular Formula
C52H74Cl2O18
Molecular Weight
1065.100000
Exact Mass
1063.469158
SMILES
[2H]C([2H])([2H])C([2H])(C(=O)O[C@@H]1[C@H]([C@H](C(OC1(C)C)O[C@@H]/2[C@H](/C=C(\[C@@H](C\C=C/C=C(\C(=O)O[C@@H](C\C=C(/C=C2/C)\C)[C@@H](C)O)/CO[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)/C)CC)O)O)C([2H])([2H])[2H]
InChI
InChI=1S/C52H74Cl2O18/c1-13-30-22-26(6)33(56)18-16-15-17-31(23-66-51-45(65-12)42(61)44(29(9)67-51)69-49(64)35-32(14-2)36(53)39(58)37(54)38(35)57)48(63)68-34(28(8)55)20-19-25(5)21-27(7)43(30)70-50-41(60)40(59)46(52(10,11)72-50)71-47(62)24(3)4/h15-17,19,21-22,24,28-30,33-34,40-46,50-51,55-61H,13-14,18,20,23H2,1-12H3/b16-15-,25-19-,26-22-,27-21-,31-17-/t28-,29-,30+,33-,34+,40+,41-,42+,43+,44-,45+,46-,50?,51-/m1/s1/i3D3,4D3,24D
InChIKey
ZVGNESXIJDCBKN-XKBXQBGASA-N

Computed Properties

Structural Parameters

Heavy atom count
72
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
13
H-bond acceptors
18
H-bond donors
7
Molar refractivity
265.1
TPSA
266.66

LogP / Solubility

WLOGP
6.23
MLOGP
5.59
XLogP3
6.4
Consensus LogP
6.07
Log S (ESOL)
-9.53
Class (ESOL)
Insoluble
Log S (Ali)
-12.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.27
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)
-4.75

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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