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CAS 113-73-5 GRAMICIDIN C molecular structure lightbox
CAS RN: 113-73-5

GRAMICIDIN C

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250330 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS113-73-5
  • Purity/Analytical Methods: >99.0%
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113-73-5 / (3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-3,21-dibenzyl-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone

Gramicidin S | Gramicin S-A | Gramicin S 1

Standard CAS: 113-73-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
113-73-5
Multi CAS
Yes
Molecular Formula
C60H92N12O10
Molecular Weight
1141.400000
Exact Mass
1140.705937
SMILES
CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN)C(C)C)CC4=CC=CC=C4)CC(C)C)CCCN)C(C)C)CC5=CC=CC=C5
InChI
InChI=1S/C60H92N12O10/c1-35(2)31-43-53(75)67-45(33-39-19-11-9-12-20-39)59(81)71-29-17-25-47(71)55(77)70-50(38(7)8)58(80)64-42(24-16-28-62)52(74)66-44(32-36(3)4)54(76)68-46(34-40-21-13-10-14-22-40)60(82)72-30-18-26-48(72)56(78)69-49(37(5)6)57(79)63-41(23-15-27-61)51(73)65-43/h9-14,19-22,35-38,41-50H,15-18,23-34,61-62H2,1-8H3,(H,63,79)(H,64,80)(H,65,73)(H,66,74)(H,67,75)(H,68,76)(H,69,78)(H,70,77)/t41-,42-,43-,44-,45+,46+,47-,48-,49-,50-/m0/s1
InChIKey
IUAYMJGZBVDSGL-XNNAEKOYSA-N
Synonyms
Gramicidin S Gramicin S-A Gramicin S 1 Gramicidina S Grammidin

Computed Properties

Structural Parameters

Heavy atom count
82
Aromatic heavy atom count
12
Fraction Csp3
0.63
Rotatable bonds
16
H-bond acceptors
12
H-bond donors
10
Molar refractivity
310.37
TPSA
325.46

LogP / Solubility

WLOGP
1.23
MLOGP
1.19
XLogP3
4.6
Consensus LogP
2.34
Log S (ESOL)
-6.74
Class (ESOL)
Insoluble
Log S (Ali)
-9.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.02
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
No
Log Kp (skin permeation)
-8.81

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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