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CAS 1000995-49-2 ChloraMultilide D molecular structure lightbox
CAS RN: 1000995-49-2

ChloraMultilide D

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  • Product code: starshine_CAS1000995-49-2
  • Purity/Analytical Methods: >99.0%
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1000995-49-2 / [(2R,8R,9S,10S,12R,13S,14S,16S,17S,19R,20S,21R,22S)-9,16,21,22-tetrahydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-1(27),5,25-trien-9-yl]methyl (E)-2-methylbut-2-enoate

chloramultilide D | [(2R,8R,9S,10S,12R,13S,14S,16S,17S,19R,20S,21R,22S)-9,16,21,22-tetrahydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-1(27),5,25-trien-9-yl]methyl (E)-2-methylbut-2-enoate | ((2R,8R,9S,10S,12R,13S,14S,16S,17S,19R,20S,21R,22S)-9,16,21,22-tetrahydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo(14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26)heptacosa-1(27),5,25-trien-9-yl)methyl (E)-2-methylbut-2-enoate

Standard CAS: 1000995-49-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1000995-49-2
Multi CAS
Yes
Molecular Formula
C35H40O11
Molecular Weight
636.700000
Exact Mass
636.257062
SMILES
C/C=C(\C)/C(=O)OC[C@@]1([C@H]2C[C@H]2[C@]3([C@H]1CC4=C(C(=O)O[C@]45[C@H]3C[C@@]6([C@H]7C[C@H]7[C@]8(C6=C5C9=C(C(=O)O[C@@]9([C@@H]8O)O)C)C)O)CO)C)O
InChI
InChI=1S/C35H40O11/c1-6-13(2)26(37)44-12-33(42)20-7-17(20)30(4)21(33)9-16-15(11-36)28(39)45-34(16)22(30)10-32(41)19-8-18(19)31(5)25(32)24(34)23-14(3)27(38)46-35(23,43)29(31)40/h6,17-22,29,36,40-43H,7-12H2,1-5H3/b13-6+/t17-,18-,19+,20+,21-,22+,29-,30+,31+,32+,33+,34+,35+/m1/s1
InChIKey
JDNYCIQWGHMSPJ-ANOWQDLRSA-N
Synonyms
chloramultilide D [(2R,8R,9S,10S,12R,13S,14S,16S,17S,19R,20S,21R,22S)-9,16,21,22-tetrahydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-1(27),5,25-trien-9-yl]methyl (E)-2-methylbut-2-enoate ((2R,8R,9S,10S,12R,13S,14S,16S,17S,19R,20S,21R,22S)-9,16,21,22-tetrahydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo(14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26)heptacosa-1(27),5,25-trien-9-yl)methyl (E)-2-methylbut-2-enoate RefChem:918440 1000995-49-2

Computed Properties

Structural Parameters

Heavy atom count
46
Fraction Csp3
0.69
Rotatable bonds
4
H-bond acceptors
11
H-bond donors
5
Molar refractivity
155.62
TPSA
180.05

LogP / Solubility

WLOGP
1.13
MLOGP
1.04
XLogP3
-0.5
Consensus LogP
0.56
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.21
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.8

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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