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CAS 146139-03-9 3H-4,7a-Methanocyclohept[3,3a]indeno[5,4-b]oxete Benzenepropanoic Acid Derivative molecular structure lightbox
CAS RN: 146139-03-9

3H-4,7a-Methanocyclohept[3,3a]indeno[5,4-b]oxete Benzenepropanoic Acid Derivative

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Batchno.20250309 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS146139-03-9
  • Purity/Analytical Methods: >99.0%
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146139-03-9 / [2,10-diacetyloxy-15-(3-benzamido-2-hydroxy-3-phenylpropanoyl)oxy-5,13-dihydroxy-4,16,17,17-tetramethyl-3-oxo-8-oxapentacyclo[11.3.1.01,11.04,11.07,10]heptadecan-12-yl] benzoate

Standard CAS: 146139-03-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
146139-03-9
Multi CAS
No
Molecular Formula
C47H51NO14
Molecular Weight
853.900000
Exact Mass
853.330955
SMILES
CC1C(CC2(C(C34C1(C2(C)C)C(C(=O)C3(C(CC5C4(CO5)OC(=O)C)O)C)OC(=O)C)OC(=O)C6=CC=CC=C6)O)OC(=O)C(C(C7=CC=CC=C7)NC(=O)C8=CC=CC=C8)O
InChI
InChI=1S/C47H51NO14/c1-25-31(60-40(56)35(52)34(28-16-10-7-11-17-28)48-38(54)29-18-12-8-13-19-29)23-44(57)41(61-39(55)30-20-14-9-15-21-30)47-43(6,32(51)22-33-45(47,24-58-33)62-27(3)50)36(53)37(59-26(2)49)46(25,47)42(44,4)5/h7-21,25,31-35,37,41,51-52,57H,22-24H2,1-6H3,(H,48,54)
InChIKey
DVCCAPSSSZMPLX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
62
Aromatic heavy atom count
18
Fraction Csp3
0.49
Rotatable bonds
10
H-bond acceptors
14
H-bond donors
4
Molar refractivity
215.53
TPSA
221.29

LogP / Solubility

WLOGP
3.43
MLOGP
3.09
XLogP3
3.8
Consensus LogP
3.44
Log S (ESOL)
-6.85
Class (ESOL)
Insoluble
Log S (Ali)
-9.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.25
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.5

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

Safety & Transport

Pictogram(s)
Acute Toxic Health Hazard
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H340 (100%): May cause genetic defects [Danger Germ cell mutagenicity] H351 (100%): Suspected of causing cancer [Warning Carcinogenicity] H360FD (100%): May damage fertility; May damage the unborn child [Danger Reproductive toxicity] H372 (100%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P260, P264, P270, P280, P301+P316, P318, P319, P321, P330, P405, and P501

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