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CAS 12704-90-4 Aurodox molecular structure lightbox
CAS RN: 12704-90-4

Aurodox

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Batchno.20250924 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS12704-90-4
  • Purity/Analytical Methods: >99.0%
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12704-90-4 / (2S)-N-[(2E,4E,6S,7R)-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-1-methyl-2-oxo-3-pyridinyl)-6-methyl-7-oxohepta-1,3,5-trienyl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dienyl]-2-[(2R,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3Z)-penta-1,3-dienyl]oxan-2-yl]butanamide

Standard CAS: 12704-90-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
12704-90-4
Multi CAS
No
Molecular Formula
C44H62N2O12
Molecular Weight
811.000000
Exact Mass
810.430275
SMILES
CC[C@H](C(=O)NC/C=C/C=C(\C)/[C@H]([C@@H](C)[C@H]1[C@H]([C@H]([C@H](O1)/C=C/C=C/C=C(\C)/C(=O)C2=C(C=CN(C2=O)C)O)O)O)OC)[C@@]3([C@@H]([C@@H](C([C@@H](O3)/C=C/C=C\C)(C)C)O)O)O
InChI
InChI=1S/C44H62N2O12/c1-10-12-14-22-32-43(6,7)39(51)40(52)44(55,58-32)29(11-2)41(53)45-24-18-17-20-27(4)37(56-9)28(5)38-36(50)35(49)31(57-38)21-16-13-15-19-26(3)34(48)33-30(47)23-25-46(8)42(33)54/h10,12-23,25,28-29,31-32,35-40,47,49-52,55H,11,24H2,1-9H3,(H,45,53)/b12-10-,15-13+,18-17+,21-16+,22-14+,26-19+,27-20+/t28-,29-,31-,32+,35+,36+,37-,38+,39+,40-,44-/m1/s1
InChIKey
NTAHMPNXQOYXSX-WKSONYIQSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
17
H-bond acceptors
13
H-bond donors
7
Molar refractivity
219.61
TPSA
217.24

LogP / Solubility

WLOGP
3.09
MLOGP
2.79
XLogP3
4
Consensus LogP
3.29
Log S (ESOL)
-5.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.53
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.48

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
9.5

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