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CAS 1422506-51-1 Rauvotetraphylline C molecular structure lightbox
CAS RN: 1422506-51-1

Rauvotetraphylline C

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260630 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1422506-51-1
  • Purity/Analytical Methods: >99.0%
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1422506-51-1 / 4-[(1S,12S,14S,15E,16R)-15-ethylidene-16-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]but-3-en-2-one

Standard CAS: 1422506-51-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1422506-51-1
Multi CAS
No
Molecular Formula
C28H34N2O7
Molecular Weight
510.600000
Exact Mass
510.236601
SMILES
C/C=C/1\[C@H]2C[C@H]3C4=C(C[C@@H](C2C=CC(=O)C)N3[C@@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC=CC=C6N4
InChI
InChI=1S/C28H34N2O7/c1-3-14-17-10-21-23-18(15-6-4-5-7-19(15)29-23)11-20(16(17)9-8-13(2)32)30(21)27(14)37-28-26(35)25(34)24(33)22(12-31)36-28/h3-9,16-17,20-22,24-29,31,33-35H,10-12H2,1-2H3/b9-8+,14-3+/t16-,17+,20+,21+,22-,24-,25+,26-,27-,28+/m1/s1
InChIKey
WJIXKXVKQDQVFT-QGMXRPOQSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
9
Fraction Csp3
0.54
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
5
Molar refractivity
134.19
TPSA
135.48

LogP / Solubility

WLOGP
1.32
MLOGP
1.2
XLogP3
0.6
Consensus LogP
1.04
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.7
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
Class (SILICOS-IT)
Slightly soluble

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)
-4.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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