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CAS 91700-91-3 (15R)-18,21-Didehydro-17-demethoxy-18,21-dideoxo-18,21-dihydroxy-15-methoxygeldanamycin molecular structure lightbox
CAS RN: 91700-91-3

(15R)-18,21-Didehydro-17-demethoxy-18,21-dideoxo-18,21-dihydroxy-15-methoxygeldanamycin

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251021 500μg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS91700-91-3
  • Purity/Analytical Methods: >99.0%
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91700-91-3 / [(4E,6Z,8S,9S,10E,12S,13R,14S,16S,17R)-13,20,22-trihydroxy-8,14,17-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate

Standard CAS: 91700-91-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
91700-91-3
Multi CAS
Yes
Molecular Formula
C29H42N2O9
Molecular Weight
562.700000
Exact Mass
562.289031
InChI
InChI=1S/C29H42N2O9/c1-15-9-8-10-22(37-5)27(40-29(30)36)17(3)11-16(2)24(33)23(38-6)12-18(4)26(39-7)20-13-19(32)14-21(25(20)34)31-28(15)35/h8-11,13-14,16,18,22-24,26-27,32-34H,12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,15-9+,17-11+/t16-,18-,22-,23-,24+,26+,27-/m0/s1
InChIKey
QCXSABHHRSWSID-OOJAHTAHSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
6
Fraction Csp3
0.52
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
5
Molar refractivity
149.81
TPSA
169.8

LogP / Solubility

WLOGP
3.7
MLOGP
3.3
XLogP3
2.2
Consensus LogP
3.07
Log S (ESOL)
-5.51
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.87
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.52

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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