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CAS 59450-89-4 CALCIMYCIN HEMICALCIUM SALT molecular structure lightbox
CAS RN: 59450-89-4

CALCIMYCIN HEMICALCIUM SALT

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250611 1mg / 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS59450-89-4
  • Purity/Analytical Methods: >99.0%
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59450-89-4 / calcium;5-(methylamino)-2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylate;5-(methylamino)-2-[[(2S,3R,5R,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylate

Standard CAS: 59450-89-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
59450-89-4
Multi CAS
Yes
Molecular Formula
C58H72CAN6O12
Molecular Weight
1085.300000
Exact Mass
1084.483413
InChI
InChI=1S/2C29H37N3O6.Ca/c2*1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35;/h2*6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35);/q;;+2/p-2/t15-,16-,17-,18-,22-,27+,29?;15-,16-,17-,18-,22-,27+,29+;/m11./s1
InChIKey
LAQWEYASNNRUGY-PLYBNSMSSA-L

Computed Properties

Structural Parameters

Heavy atom count
77
Aromatic heavy atom count
28
Fraction Csp3
0.55
Rotatable bonds
14
H-bond acceptors
16
H-bond donors
4
Molar refractivity
285.15
TPSA
259.02

LogP / Solubility

WLOGP
8.01
MLOGP
7.15
XLogP3
8.01
Consensus LogP
7.72
Log S (ESOL)
-10.96
Class (ESOL)
Insoluble
Log S (Ali)
-14.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.04
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.65

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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