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CAS 159001-25-9 “DIHYDROCEPHALOMANNINE, 2″”,3″”-(P)” molecular structure lightbox
CAS RN: 159001-25-9

“DIHYDROCEPHALOMANNINE, 2″”,3″”-(P)”

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Batchno.20260315 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS159001-25-9
  • Purity/Analytical Methods: >99.0%
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159001-25-9 / [4,12-diacetyloxy-1,9-dihydroxy-15-[2-hydroxy-3-(2-methylbutanoylamino)-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Standard CAS: 159001-25-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
159001-25-9
Multi CAS
No
Molecular Formula
C45H55NO14
Molecular Weight
833.900000
Exact Mass
833.362255
SMILES
CCC(C)C(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)O)(C(=O)C(C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O
InChI
InChI=1S/C45H55NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h10-19,23,29-31,33-36,38,49-50,55H,9,20-22H2,1-8H3,(H,46,52)
InChIKey
OKEKLOJNCOIPIT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
60
Aromatic heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
11
H-bond acceptors
14
H-bond donors
4
Molar refractivity
211.38
TPSA
221.29

LogP / Solubility

WLOGP
3.47
MLOGP
3.13
XLogP3
2.2
Consensus LogP
2.93
Log S (ESOL)
-6.62
Class (ESOL)
Insoluble
Log S (Ali)
-8.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.28
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)
-5.34

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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