(3beta,5alpha,25R)-3-[(beta-D-Cellobiosyl)iodo]spirostan-11-one

ID: ALA3085194

PubChem CID: 76316976

Max Phase: Preclinical

Molecular Formula: C53H72N2O16

Molecular Weight: 993.16

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: C[C@@H]1CC[C@@]2(OC1)OC1CC3C4CC[C@H]5C[C@@H](O[C@@H]6O[C@@H](COC(=O)Nc7ccccc7)[C@@H](O[C@@H]7O[C@@H](COC(=O)Nc8ccccc8)[C@@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)CC[C@]5(C)C4C(=O)C[C@]3(C)C1[C@@H]2C

Standard InChI: InChI=1S/C53H72N2O16/c1-27-17-20-53(66-24-27)28(2)39-36(71-53)22-34-33-16-15-29-21-32(18-19-51(29,3)40(33)35(56)23-52(34,39)4)67-47-45(61)43(59)46(38(69-47)26-65-50(63)55-31-13-9-6-10-14-31)70-48-44(60)42(58)41(57)37(68-48)25-64-49(62)54-30-11-7-5-8-12-30/h5-14,27-29,32-34,36-48,57-61H,15-26H2,1-4H3,(H,54,62)(H,55,63)/t27-,28+,29+,32+,33?,34?,36?,37+,38+,39?,40?,41-,42+,43-,44+,45+,46-,47-,48+,51+,52+,53-/m1/s1

Standard InChI Key: HEWPWWYFIJMMTB-XYDPDYQMSA-N

Molfile:

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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 993.16	Molecular Weight (Monoisotopic): 992.4882	AlogP: 5.13	#Rotatable Bonds: 10
Polar Surface Area: 250.26	Molecular Species: NEUTRAL	HBA: 16	HBD: 7
#RO5 Violations: 4	HBA (Lipinski): 18	HBD (Lipinski): 7	#RO5 Violations (Lipinski): 4
CX Acidic pKa: 11.88	CX Basic pKa: ┄	CX LogP: 5.57	CX LogD: 5.57
Aromatic Rings: 2	Heavy Atoms: 71	QED Weighted: 0.15	Np Likeness Score: 1.68

References

1. DeNinno MP, McCarthy PA, Duplantier KC, Eller C, Etienne JB, Zawistoski MP, Bangerter FW, Chandler CE, Morehouse LA, Sugarman ED, Wilkins RW, Woody HA, Zaccaro LM.. (1997) Steroidal glycoside cholesterol absorption inhibitors., 40 (16): [PMID:9258361] [10.1021/jm9702600]

(3beta,5alpha,25R)-3-[(beta-D-Cellobiosyl)iodo]spirostan-11-one

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source