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CAS 1404-59-7 Rutamycin molecular structure lightbox
CAS RN: 1404-59-7

Rutamycin

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Batchno.20250702 500μg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1404-59-7
  • Purity/Analytical Methods: >99.0%
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1404-59-7 / (1S,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22R,25S,27R,29R)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,29-octamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione

Standard CAS: 1404-59-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1404-59-7
Multi CAS
No
Molecular Formula
C44H72O11
Molecular Weight
777.000000
Exact Mass
776.507463
SMILES
CC[C@@H]\1CC[C@H]2[C@H]([C@H](C[C@]3(O2)CC[C@@H]([C@@H](O3)C[C@@H](C)O)C)OC(=O)/C=C/[C@@H]([C@H]([C@@H](C(=O)[C@@H]([C@H]([C@@H](C(=O)[C@]([C@H]([C@@H](C/C=C/C=C1)C)O)(C)O)C)O)C)C)O)C)C
InChI
InChI=1S/C44H72O11/c1-11-33-16-14-12-13-15-27(4)41(50)43(10,52)42(51)32(9)40(49)31(8)39(48)30(7)38(47)26(3)17-20-37(46)53-36-24-44(54-34(19-18-33)29(36)6)22-21-25(2)35(55-44)23-28(5)45/h12-14,16-17,20,25-36,38,40-41,45,47,49-50,52H,11,15,18-19,21-24H2,1-10H3/b13-12+,16-14+,20-17+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41-,43+,44-/m0/s1
InChIKey
LVWVMRBMGDJZLM-BONFEJLISA-N

Computed Properties

Structural Parameters

Heavy atom count
55
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
11
H-bond donors
5
Molar refractivity
210.36
TPSA
180.05

LogP / Solubility

WLOGP
5.64
MLOGP
5.03
XLogP3
6.6
Consensus LogP
5.76
Log S (ESOL)
-8.01
Class (ESOL)
Insoluble
Log S (Ali)
-10
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.75
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)
-3.46

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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