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CAS 120849-18-5 1,17:2,6-Dimethano-8H-naphtho[1,2-f]furo[3,4-b:2,3-c’]bisoxocin-4,8,11,19(1H,8aH)-tetrone, 2,3,6,6a,9,10,10a,10b,14,16,16a,17-dodecahydro-8a,16,17-trihydroxy-2,3,6a,10b-tetramethyl-, (1S,2S,3S,6R,6aS,8aR,10aS,10bR,16R,16aS,17R,18aR)- molecular structure lightbox
CAS RN: 120849-18-5

1,17:2,6-Dimethano-8H-naphtho[1,2-f]furo[3,4-b:2,3-c’]bisoxocin-4,8,11,19(1H,8aH)-tetrone, 2,3,6,6a,9,10,10a,10b,14,16,16a,17-dodecahydro-8a,16,17-trihydroxy-2,3,6a,10b-tetramethyl-, (1S,2S,3S,6R,6aS,8aR,10aS,10bR,16R,16aS,17R,18aR)-

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  • Product code: starshine_CAS120849-18-5
  • Purity/Analytical Methods: >99.0%
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120849-18-5 / (1S,2S,3R,5R,6S,7R,14R,15S,18R,21S,22R,25S)-5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-tetrone

RefChem:1092859 | Npc204071 | (25S)-25,27-Dihydrophysalin A

Standard CAS: 120849-18-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
120849-18-5
Multi CAS
Yes
Molecular Formula
C28H32O10
Molecular Weight
528.500000
Exact Mass
528.199547
SMILES
C[C@@H]1C(=O)O[C@@H]2C[C@]1([C@@H]3C(=O)[C@]4([C@H]5[C@H](CC[C@]6([C@]3([C@]2(OC6=O)C)O4)O)[C@@]7(C(=C[C@H]5O)CC=CC7=O)C)O)C
InChI
InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5,7,10,12,14-15,17-19,29,34-35H,6,8-9,11H2,1-4H3/t12-,14+,15-,17-,18+,19+,23-,24+,25+,26+,27-,28+/m1/s1
InChIKey
QFAOFAWTSOFSQA-HRLARMCRSA-N
Synonyms
RefChem:1092859 Npc204071 (25S)-25,27-Dihydrophysalin A NSC661114 CHEBI:180760

Computed Properties

Structural Parameters

Heavy atom count
38
Fraction Csp3
0.71
H-bond acceptors
10
H-bond donors
3
Molar refractivity
125.65
TPSA
156.66

LogP / Solubility

WLOGP
0.51
MLOGP
0.49
XLogP3
-0.1
Consensus LogP
0.3
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.58

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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