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CAS 2130869-18-8 Mal-PEG2-VCP-Eribulin molecular structure lightbox
CAS RN: 2130869-18-8

Mal-PEG2-VCP-Eribulin

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251001 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2130869-18-8
  • Purity/Analytical Methods: >99.0%
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2130869-18-8 / [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[(2S)-2-hydroxy-3-[(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-20-yl]propyl]carbamate

Standard CAS: 2130869-18-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2130869-18-8
Multi CAS
No
Molecular Formula
C70H99N7O21
Molecular Weight
1374.600000
Exact Mass
1373.689403
SMILES
C[C@@H]1C[C@@H]2CC[C@H]3C(=C)C[C@@H](O3)CC[C@]45C[C@@H]6[C@H](O4)[C@H]7[C@@H](O6)[C@@H](O5)[C@@H]8[C@@H](O7)CC[C@@H](O8)CC(=O)C[C@H]9[C@H](C[C@H](C1=C)O2)O[C@@H]([C@@H]9OC)C[C@@H](CNC(=O)OCC1=CC=C(C=C1)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCOCCOCCN1C(=O)C=CC1=O)O
InChI
InChI=1S/C70H99N7O21/c1-37(2)59(76-56(80)20-24-88-26-27-89-25-23-77-57(81)17-18-58(77)82)67(84)75-49(8-7-22-72-68(71)85)66(83)74-42-11-9-41(10-12-42)36-90-69(86)73-35-44(79)32-54-60(87-6)48-31-43(78)30-46-14-16-51-61(93-46)65-64-63(95-51)62-55(96-64)34-70(97-62,98-65)21-19-47-29-39(4)50(91-47)15-13-45-28-38(3)40(5)52(92-45)33-53(48)94-54/h9-12,17-18,37-38,44-55,59-65,79H,4-5,7-8,13-16,19-36H2,1-3,6H3,(H,73,86)(H,74,83)(H,75,84)(H,76,80)(H3,71,72,85)/t38-,44+,45+,46-,47+,48+,49+,50+,51+,52-,53+,54-,55-,59+,60-,61+,62+,63+,64-,65+,70+/m1/s1
InChIKey
ODAGJGZILCZEBN-LHGNNKGASA-N

Computed Properties

Structural Parameters

Heavy atom count
98
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
26
H-bond acceptors
21
H-bond donors
7
Molar refractivity
348.1
TPSA
356.96

LogP / Solubility

WLOGP
3.77
MLOGP
3.46
XLogP3
0.9
Consensus LogP
2.71
Log S (ESOL)
-9.06
Class (ESOL)
Insoluble
Log S (Ali)
-13.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.84
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)
-8.43

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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