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CAS 1021945-29-8 3-O-Methyltirotundin molecular structure lightbox
CAS RN: 1021945-29-8

3-O-Methyltirotundin

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Batchno.20250215 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1021945-29-8
  • Purity/Analytical Methods: >99.0%
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1021945-29-8 / [(1S,2S,4R,8S,9R,11R)-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate

3-O-Methyltirotundin | [(1S,2S,4R,8S,9R,11R)-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate | Propanoic acid,2-methyl-,(3aS,4R,6S,9S,10S,11aR)-dodecahydro-9-methoxy-6,10-dimethyl-3-methylene-2-oxo-6,9-epoxycyclodeca[b]furan-4-yl ester

Standard CAS: 1021945-29-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1021945-29-8
Multi CAS
Yes
Molecular Formula
C20H30O6
Molecular Weight
366.400000
Exact Mass
366.204239
SMILES
C[C@H]1C[C@@H]2[C@@H]([C@@H](C[C@]3(CC[C@@]1(O3)OC)C)OC(=O)C(C)C)C(=C)C(=O)O2
InChI
InChI=1S/C20H30O6/c1-11(2)17(21)25-15-10-19(5)7-8-20(23-6,26-19)12(3)9-14-16(15)13(4)18(22)24-14/h11-12,14-16H,4,7-10H2,1-3,5-6H3/t12-,14+,15+,16-,19+,20-/m0/s1
InChIKey
SOLCYTMIFQPNDN-IZEBJNRDSA-N
Synonyms
3-O-Methyltirotundin [(1S,2S,4R,8S,9R,11R)-1-methoxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate Propanoic acid,2-methyl-,(3aS,4R,6S,9S,10S,11aR)-dodecahydro-9-methoxy-6,10-dimethyl-3-methylene-2-oxo-6,9-epoxycyclodeca[b]furan-4-yl ester

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
94.09
TPSA
71.06

LogP / Solubility

WLOGP
2.99
MLOGP
2.65
XLogP3
3.3
Consensus LogP
2.98
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
9

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