3-[(1S)-1-[(3R,5R,6S,8S,9S,10R,13S,14S,17R)-3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole

C29H46F3NO5 — CID 10626385

About 3-[(1S)-1-[(3R,5R,6S,8S,9S,10R,13S,14S,17R)-3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole

3-[(1S)-1-[(3R,5R,6S,8S,9S,10R,13S,14S,17R)-3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole (PubChem CID 10626385) has the molecular formula C29H46F3NO5 and a molecular weight of 545.68 g/mol. Its IUPAC name is 3-[(1S)-1-[(3R,5R,6S,8S,9S,10R,13S,14S,17R)-3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole.

Molecular Properties

• Compound Name: 3-[(1S)-1-[(3R,5R,6S,8S,9S,10R,13S,14S,17R)-3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole
• PubChem CID: 10626385
• Molecular Formula: C29H46F3NO5
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.33
• IUPAC Name: 3-[(1S)-1-[(3R,5R,6S,8S,9S,10R,13S,14S,17R)-3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole
• SMILES: COCO[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)C5=NOC(C(F)(F)F)C5)CC[C@H]4[C@@H]3C[C@H](OCOC)[C@@H]2C1
• InChI: InChI=1S/C29H46F3NO5/c1-17(24-14-26(38-33-24)29(30,31)32)20-6-7-21-19-13-25(37-16-35-5)23-12-18(36-15-34-4)8-10-28(23,3)22(19)9-11-27(20,21)2/h17-23,25-26H,6-16H2,1-5H3/t17-,18+,19-,20+,21-,22-,23-,25-,26?,27+,28+/m0/s1
• InChIKey: NQQRGOCVMNKBBQ-JWLRQNELSA-N
• XLogP: 6.58
• TPSA: 58.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(3R,5R,6S,8S,9S,10R,13S,14S,17R)-3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole?

The IUPAC name of 3-[(1S)-1-[(3R,5R,6S,8S,9S,10R,13S,14S,17R)-3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole (CID 10626385) is 3-[(1S)-1-[(3R,5R,6S,8S,9S,10R,13S,14S,17R)-3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole.

What is the SMILES notation for 3-[(1S)-1-[(3R,5R,6S,8S,9S,10R,13S,14S,17R)-3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole?

The canonical SMILES for 3-[(1S)-1-[(3R,5R,6S,8S,9S,10R,13S,14S,17R)-3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole is COCO[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)C5=NOC(C(F)(F)F)C5)CC[C@H]4[C@@H]3C[C@H](OCOC)[C@@H]2C1.

What is the InChIKey of 3-[(1S)-1-[(3R,5R,6S,8S,9S,10R,13S,14S,17R)-3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole?

The InChIKey is NQQRGOCVMNKBBQ-JWLRQNELSA-N. The full InChI is InChI=1S/C29H46F3NO5/c1-17(24-14-26(38-33-24)29(30,31)32)20-6-7-21-19-13-25(37-16-35-5)23-12-18(36-15-34-4)8-10-28(23,3)22(19)9-11-27(20,21)2/h17-23,25-26H,6-16H2,1-5H3/t17-,18+,19-,20+,21-,22-,23-,25-,26?,27+,28+/m0/s1.

What are the key properties of 3-[(1S)-1-[(3R,5R,6S,8S,9S,10R,13S,14S,17R)-3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole?

3-[(1S)-1-[(3R,5R,6S,8S,9S,10R,13S,14S,17R)-3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole has a molecular weight of 545.68 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[(3R,5R,6S,8S,9S,10R,13S,14S,17R)-3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 10626385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).