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CAS 71610-00-9 Cephalomannine molecular structure lightbox
CAS RN: 71610-00-9

Cephalomannine

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  • Product code: starshine_CAS71610-00-9
  • Purity/Analytical Methods: >99.0%
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71610-00-9 / [(1S,2S,3R,4S,7R,9S,10S,12R)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-(2-methylbut-2-enoylamino)-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: 71610-00-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
71610-00-9
Multi CAS
Yes
Molecular Formula
C45H53NO14
Molecular Weight
831.900000
Exact Mass
831.346605
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)/t29?,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1
InChIKey
DBXFAPJCZABTDR-PRKFHCPGSA-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

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