Omaveloxolone

Name: Omaveloxolone — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₃₃H₄₄F₂N₂O₃ — CID 71811910

💊View drug profile → omaveloxolone

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACN-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-2,2-difluoropropanamide

SMILESCC1(C)CC[C@]2(NC(=O)C(C)(F)F)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

InChIInChI=1S/C33H44F2N2O3/c1-27(2)11-13-33(37-26(40)32(8,34)35)14-12-31(7)24(20(33)17-27)21(38)15-23-29(5)16-19(18-36)25(39)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3,(H,37,40)/t20-,22-,24-,29-,30+,31+,33-/m0/s1

InChIKeyRJCWBNBKOKFWNY-IDPLTSGASA-N

MW554.72 g/mol

LogP6.73

Rot. Bonds2

About Omaveloxolone

Omaveloxolone (PubChem CID 71811910) has the molecular formula C₃₃H₄₄F₂N₂O₃ and a molecular weight of 554.72 g/mol. Its IUPAC name is N-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-2,2-difluoropropanamide.

Molecular Properties

Compound Name	Omaveloxolone
PubChem CID	71811910
Molecular Formula	C₃₃H₄₄F₂N₂O₃
Molecular Weight	554.72 g/mol
Exact Mass	554.33
IUPAC Name	N-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-2,2-difluoropropanamide
SMILES	CC1(C)CC[C@]2(NC(=O)C(C)(F)F)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChI	InChI=1S/C33H44F2N2O3/c1-27(2)11-13-33(37-26(40)32(8,34)35)14-12-31(7)24(20(33)17-27)21(38)15-23-29(5)16-19(18-36)25(39)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3,(H,37,40)/t20-,22-,24-,29-,30+,31+,33-/m0/s1
InChIKey	RJCWBNBKOKFWNY-IDPLTSGASA-N
XLogP	6.73
TPSA	87.03 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	2
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Related Compounds

Frequently Asked Questions

What is the IUPAC name of Omaveloxolone?

The IUPAC name of Omaveloxolone (CID 71811910) is N-[(4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,3,4,5,6,7,8,8a,14a,14b-decahydropicen-4a-yl]-2,2-difluoropropanamide.

What is the SMILES notation for Omaveloxolone?

The canonical SMILES for Omaveloxolone is CC1(C)CC[C@]2(NC(=O)C(C)(F)F)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of Omaveloxolone?

The InChIKey is RJCWBNBKOKFWNY-IDPLTSGASA-N. The full InChI is InChI=1S/C33H44F2N2O3/c1-27(2)11-13-33(37-26(40)32(8,34)35)14-12-31(7)24(20(33)17-27)21(38)15-23-29(5)16-19(18-36)25(39)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3,(H,37,40)/t20-,22-,24-,29-,30+,31+,33-/m0/s1.

What are the key properties of Omaveloxolone?

Omaveloxolone has a molecular weight of 554.72 g/mol, XLogP of 6.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Omaveloxolone is sourced from PubChem (CID 71811910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules: R · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 71811910 — identifiers, structure, computed properties (public domain)
DrugCentral drug card 5712 — approved-drug record (CC BY-SA 4.0)

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