3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1,2,4-oxadiazolidin-5-one

C27H46N2O5 — CID 162370488

About 3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1,2,4-oxadiazolidin-5-one

3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1,2,4-oxadiazolidin-5-one (PubChem CID 162370488) has the molecular formula C27H46N2O5 and a molecular weight of 478.67 g/mol. Its IUPAC name is 3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

• Compound Name: 3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1,2,4-oxadiazolidin-5-one
• PubChem CID: 162370488
• Molecular Formula: C27H46N2O5
• Molecular Weight: 478.67 g/mol
• Exact Mass: 478.34
• IUPAC Name: 3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1,2,4-oxadiazolidin-5-one
• SMILES: CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CCC4NOC(=O)N4)[C@@]3(C)CC(O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12
• InChI: InChI=1S/C27H46N2O5/c1-5-16-19-12-15(30)10-11-26(19,3)23-20(31)13-27(4)17(7-8-18(27)22(23)24(16)32)14(2)6-9-21-28-25(33)34-29-21/h14-24,29-32H,5-13H2,1-4H3,(H,28,33)/t14-,15-,16-,17-,18?,19+,20?,21?,22?,23?,24?,26+,27-/m1/s1
• InChIKey: BXFAPTWFFRRPEI-OWGODMKASA-N
• XLogP: 3.57
• TPSA: 111.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.67
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1,2,4-oxadiazolidin-5-one (CID 162370488) is 3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1,2,4-oxadiazolidin-5-one.

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

The canonical SMILES for 3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1,2,4-oxadiazolidin-5-one is CC[C@H]1C(O)C2C3CC[C@H]([C@H](C)CCC4NOC(=O)N4)[C@@]3(C)CC(O)C2[C@@]2(C)CC[C@@H](O)C[C@@H]12.

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

The InChIKey is BXFAPTWFFRRPEI-OWGODMKASA-N. The full InChI is InChI=1S/C27H46N2O5/c1-5-16-19-12-15(30)10-11-26(19,3)23-20(31)13-27(4)17(7-8-18(27)22(23)24(16)32)14(2)6-9-21-28-25(33)34-29-21/h14-24,29-32H,5-13H2,1-4H3,(H,28,33)/t14-,15-,16-,17-,18?,19+,20?,21?,22?,23?,24?,26+,27-/m1/s1.

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

3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 478.67 g/mol, XLogP of 3.57, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[(3R,5S,6R,7R,10S,11S,13R,17R)-6-ethyl-3,7,11-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 162370488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).