CAS 16585-08-3 (1S,7aα,11aβ,11bα,13aα)-Hexadecahydro-4β-methyl-12β,1β,5aβ-ethanylylidene-5aH-naphtho[1,2-c]quinolizine-7α,15-diol molecular structure

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CAS RN: 16585-08-3

(1S,7aα,11aβ,11bα,13aα)-Hexadecahydro-4β-methyl-12β,1β,5aβ-ethanylylidene-5aH-naphtho[1,2-c]quinolizine-7α,15-diol

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Batch No.	Package	Availability	Lead Time	Inquiry
Batchno.20250629	1mg	Out of stock	5-7 business days	Inquiry

Product code: starshine_CAS16585-08-3
Purity/Analytical Methods: >99.0%

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16585-08-3 / (1S,2R,4S,5S,10R,11R,12R,14S,16R,19S)-16-methyl-15-azahexacyclo[10.7.1.02,11.02,15.05,10.014,19]icosane-1,4-diol

Standard CAS: 16585-08-3 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

16585-08-3

Multi CAS

Molecular Formula

C20H31NO2

Molecular Weight

317.500000

Exact Mass

317.235479

SMILES

C[C@@H]1CC[C@H]2[C@H]3N1[C@@]45[C@@]2(C[C@@H](C3)[C@@H]4[C@H]6CCCC[C@@H]6[C@H](C5)O)O

InChI

InChI=1S/C20H31NO2/c1-11-6-7-15-16-8-12-9-20(15,23)19(21(11)16)10-17(22)13-4-2-3-5-14(13)18(12)19/h11-18,22-23H,2-10H2,1H3/t11-,12-,13+,14+,15+,16+,17+,18-,19-,20+/m1/s1

InChIKey

AGKXKKZYQAPZDW-TZKYPUSKSA-N

Computed Properties

Structural Parameters

Heavy atom count

Fraction Csp3

H-bond acceptors

H-bond donors

Molar refractivity

87.78

TPSA

43.7

LogP / Solubility

WLOGP

2.55

MLOGP

2.26

XLogP3

2.9

Consensus LogP

2.57

Log S (ESOL)

-3.41

Class (ESOL)

Poorly soluble

Log S (Ali)

-4

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-3.84

Class (SILICOS-IT)

Poorly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.85

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Yes

Synthetic Accessibility

(1S,7aα,11aβ,11bα,13aα)-Hexadecahydro-4β-methyl-12β,1β,5aβ-ethanylylidene-5aH-naphtho[1,2-c]quinolizine-7α,15-diol

Product Availability

16585-08-3 / (1S,2R,4S,5S,10R,11R,12R,14S,16R,19S)-16-methyl-15-azahexacyclo[10.7.1.02,11.02,15.05,10.014,19]icosane-1,4-diol

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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