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CAS 1391826-61-1 Picfeltarraenin X molecular structure lightbox
CAS RN: 1391826-61-1

Picfeltarraenin X

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250111 5mg Out of stock 15 business days Inquiry
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Batchno.20250413 10mg Out of stock Inquiry
  • Product code: starshine_CAS1391826-61-1
  • Purity/Analytical Methods: >99.0%
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1391826-61-1 / (2S)-2-[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-propan-2-ylfuran-3-one

Standard CAS: 1391826-61-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1391826-61-1
Multi CAS
No
Molecular Formula
C36H54O11
Molecular Weight
662.800000
Exact Mass
662.366613
SMILES
CC(C)C1=CC(=O)[C@](O1)(C)[C@H]2[C@@H](C[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4C[C@@H]([C@H](C5(C)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C)O
InChI
InChI=1S/C36H54O11/c1-16(2)20-12-24(39)36(8,47-20)29-19(38)13-33(5)23-10-9-17-18(35(23,7)25(40)14-34(29,33)6)11-21(30(44)32(17,3)4)45-31-28(43)27(42)26(41)22(15-37)46-31/h9,12,16,18-19,21-23,26-31,37-38,41-44H,10-11,13-15H2,1-8H3/t18-,19-,21+,22-,23+,26-,27+,28-,29+,30-,31-,33+,34-,35+,36-/m1/s1
InChIKey
WZLJFFOIPJDGBU-MXKLYMAESA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Fraction Csp3
0.83
Rotatable bonds
5
H-bond acceptors
11
H-bond donors
6
Molar refractivity
168.2
TPSA
183.21

LogP / Solubility

WLOGP
1.8
MLOGP
1.64
XLogP3
1.5
Consensus LogP
1.65
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.06
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)
-5.49

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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