CAS RN: 113539-03-0
dammaran-3,6,12,20,25-pentol
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260321 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS113539-03-0
- Purity/Analytical Methods: >99.0%
113539-03-0 / (3S,6S,8R,9R,10R,12R,13R,14S,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
Dammaran pentol | Dammaran-3,6,12,20,25-pentol | RefChem:130849
Basic Information
CAS
113539-03-0
Multi CAS
Yes
Molecular Formula
C30H54O5
Molecular Weight
494.700000
Exact Mass
494.397125
SMILES
C[C@]12CC[C@@H](C(C1[C@H](C[C@@]3([C@@H]2C[C@H]([C@H]4[C@@]3(CC[C@@H]4[C@](C)(CCCC(C)(C)O)O)C)O)C)O)(C)C)O
InChI
InChI=1S/C30H54O5/c1-25(2,34)12-9-13-30(8,35)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-35H,9-17H2,1-8H3/t18-,19+,20-,21+,22-,23-,24?,27+,28-,29+,30-/m0/s1
InChIKey
NGIMOASJKTUVOD-QCTPYYBUSA-N
Synonyms
Dammaran pentol
Dammaran-3,6,12,20,25-pentol
RefChem:130849
(3S,6S,8R,9R,10R,12R,13R,14S,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
DTXSID60921101
Computed Properties
Structural Parameters
Heavy atom count
35
Fraction Csp3
1
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
5
Molar refractivity
138.56
TPSA
101.15
LogP / Solubility
WLOGP
4.67
MLOGP
4.14
XLogP3
4.5
Consensus LogP
4.44
Log S (ESOL)
-5.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.35
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
8.5
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![CAS 113558-89-7 N-[4-[[1-[2-(6-METHYL-2-PYRIDINYL)ETHYL]-4-PIPERIDINYL]CARBONYL]PHENYL]METHANESULFONAMIDE DIHYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/113558-89-7.gif)
