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CAS 58798-97-3 berninamycin A molecular structure lightbox
CAS RN: 58798-97-3

berninamycin A

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  • Product code: starshine_CAS58798-97-3
  • Purity/Analytical Methods: >99.0%
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58798-97-3 / (17E)-N-[3-[(3-amino-3-oxoprop-1-en-2-yl)amino]-3-oxoprop-1-en-2-yl]-17-ethylidene-14-(1-hydroxyethyl)-27-(2-hydroxypropan-2-yl)-20,33-dimethyl-24,30,37,40-tetramethylidene-12,15,22,25,28,35,38-heptaoxo-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecazahexacyclo[39.2.1.18,11.118,21.131,34.02,7]heptatetraconta-1(43),2(7),3,5,8(47),10,18(46),20,31(45),33,41(44)-undecaene-4-carboxamide

Standard CAS: 58798-97-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58798-97-3
Multi CAS
Yes
Molecular Formula
C51H51N15O15S
Molecular Weight
1146.100000
Exact Mass
1145.340977
InChI
InChI=1S/C51H51N15O15S/c1-13-28-49-65-34(26(10)81-49)45(76)56-21(5)40(71)66-36(51(11,12)78)46(77)58-23(7)48-64-33(25(9)80-48)44(75)55-20(4)39(70)57-22(6)47-61-30(16-79-47)35-27(50-62-31(17-82-50)42(73)63-32(24(8)67)43(74)60-28)14-15-29(59-35)41(72)54-19(3)38(69)53-18(2)37(52)68/h13-17,24,32,36,67,78H,2-7H2,1,8-12H3,(H2,52,68)(H,53,69)(H,54,72)(H,55,75)(H,56,76)(H,57,70)(H,58,77)(H,60,74)(H,63,73)(H,66,71)/b28-13-/t24-,32+,36-/m1/s1
InChIKey
CAFFHXXVDGAVPH-DKFXDEMXSA-N

Computed Properties

Structural Parameters

Heavy atom count
82
Aromatic heavy atom count
26
Fraction Csp3
0.2
Rotatable bonds
7
H-bond acceptors
21
H-bond donors
12
Molar refractivity
286.93
TPSA
449.32

LogP / Solubility

WLOGP
0.1
MLOGP
0.2
XLogP3
1.6
Consensus LogP
0.63
Log S (ESOL)
-6.78
Class (ESOL)
Insoluble
Log S (Ali)
-9.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.03
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
No
Log Kp (skin permeation)
-9.64

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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