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CAS 150547-36-7 7-EPI-CEPHALOMANNINE molecular structure lightbox
CAS RN: 150547-36-7

7-EPI-CEPHALOMANNINE

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Batchno.20250427 5mg / 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS150547-36-7
  • Purity/Analytical Methods: >99.0%
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150547-36-7 / [(1S,2S,3R,4S,7R,9R,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-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: 150547-36-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
150547-36-7
Multi CAS
No
Molecular Formula
C45H53NO14
Molecular Weight
831.900000
Exact Mass
831.346605
SMILES
C/C=C(\C)/C(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O
InChI
InChI=1S/C45H53NO14/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/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30+,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1
InChIKey
DBXFAPJCZABTDR-DBVZQHIHSA-N

Computed Properties

Structural Parameters

Heavy atom count
60
Aromatic heavy atom count
12
Fraction Csp3
0.51
Rotatable bonds
10
H-bond acceptors
14
H-bond donors
4
Molar refractivity
211.36
TPSA
221.29

LogP / Solubility

WLOGP
3.39
MLOGP
3.06
XLogP3
2
Consensus LogP
2.82
Log S (ESOL)
-6.62
Class (ESOL)
Insoluble
Log S (Ali)
-8.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.08
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)
-5.39

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] H360 (100%): May damage fertility or 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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