7-(diethylamino)-3-[5-[(3R)-3-[(3R,7R,10S,12S,13R,17R)-3,7,12-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]-1,3,4-oxadiazol-2-yl]chromen-2-one

C38H53N3O6 — CID 154884241

About 7-(diethylamino)-3-[5-[(3R)-3-[(3R,7R,10S,12S,13R,17R)-3,7,12-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]-1,3,4-oxadiazol-2-yl]chromen-2-one

7-(diethylamino)-3-[5-[(3R)-3-[(3R,7R,10S,12S,13R,17R)-3,7,12-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]-1,3,4-oxadiazol-2-yl]chromen-2-one (PubChem CID 154884241) has the molecular formula C38H53N3O6 and a molecular weight of 647.86 g/mol. Its IUPAC name is 7-(diethylamino)-3-[5-[(3R)-3-[(3R,7R,10S,12S,13R,17R)-3,7,12-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]-1,3,4-oxadiazol-2-yl]chromen-2-one.

Molecular Properties

• Compound Name: 7-(diethylamino)-3-[5-[(3R)-3-[(3R,7R,10S,12S,13R,17R)-3,7,12-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]-1,3,4-oxadiazol-2-yl]chromen-2-one
• PubChem CID: 154884241
• Molecular Formula: C38H53N3O6
• Molecular Weight: 647.86 g/mol
• Exact Mass: 647.39
• IUPAC Name: 7-(diethylamino)-3-[5-[(3R)-3-[(3R,7R,10S,12S,13R,17R)-3,7,12-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]-1,3,4-oxadiazol-2-yl]chromen-2-one
• SMILES: CCN(CC)c1ccc2cc(-c3nnc(CC[C@@H](C)[C@H]4CCC5C6C(O)CC7C[C@H](O)CC[C@]7(C)C6C[C@H](O)[C@@]54C)o3)c(=O)oc2c1
• InChI: InChI=1S/C38H53N3O6/c1-6-41(7-2)24-10-9-22-16-26(36(45)46-31(22)19-24)35-40-39-33(47-35)13-8-21(3)27-11-12-28-34-29(20-32(44)38(27,28)5)37(4)15-14-25(42)17-23(37)18-30(34)43/h9-10,16,19,21,23,25,27-30,32,34,42-44H,6-8,11-15,17-18,20H2,1-5H3/t21-,23?,25-,27-,28?,29?,30?,32+,34?,37+,38-/m1/s1
• InChIKey: ZZZMHRBFNUUREC-AIIDFPNBSA-N
• XLogP: 6.22
• TPSA: 133.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.86
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-[5-[(3R)-3-[(3R,7R,10S,12S,13R,17R)-3,7,12-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]-1,3,4-oxadiazol-2-yl]chromen-2-one?

The IUPAC name of 7-(diethylamino)-3-[5-[(3R)-3-[(3R,7R,10S,12S,13R,17R)-3,7,12-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]-1,3,4-oxadiazol-2-yl]chromen-2-one (CID 154884241) is 7-(diethylamino)-3-[5-[(3R)-3-[(3R,7R,10S,12S,13R,17R)-3,7,12-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]-1,3,4-oxadiazol-2-yl]chromen-2-one.

What is the SMILES notation for 7-(diethylamino)-3-[5-[(3R)-3-[(3R,7R,10S,12S,13R,17R)-3,7,12-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]-1,3,4-oxadiazol-2-yl]chromen-2-one?

The canonical SMILES for 7-(diethylamino)-3-[5-[(3R)-3-[(3R,7R,10S,12S,13R,17R)-3,7,12-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]-1,3,4-oxadiazol-2-yl]chromen-2-one is CCN(CC)c1ccc2cc(-c3nnc(CC[C@@H](C)[C@H]4CCC5C6C(O)CC7C[C@H](O)CC[C@]7(C)C6C[C@H](O)[C@@]54C)o3)c(=O)oc2c1.

What is the InChIKey of 7-(diethylamino)-3-[5-[(3R)-3-[(3R,7R,10S,12S,13R,17R)-3,7,12-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]-1,3,4-oxadiazol-2-yl]chromen-2-one?

The InChIKey is ZZZMHRBFNUUREC-AIIDFPNBSA-N. The full InChI is InChI=1S/C38H53N3O6/c1-6-41(7-2)24-10-9-22-16-26(36(45)46-31(22)19-24)35-40-39-33(47-35)13-8-21(3)27-11-12-28-34-29(20-32(44)38(27,28)5)37(4)15-14-25(42)17-23(37)18-30(34)43/h9-10,16,19,21,23,25,27-30,32,34,42-44H,6-8,11-15,17-18,20H2,1-5H3/t21-,23?,25-,27-,28?,29?,30?,32+,34?,37+,38-/m1/s1.

What are the key properties of 7-(diethylamino)-3-[5-[(3R)-3-[(3R,7R,10S,12S,13R,17R)-3,7,12-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]-1,3,4-oxadiazol-2-yl]chromen-2-one?

7-(diethylamino)-3-[5-[(3R)-3-[(3R,7R,10S,12S,13R,17R)-3,7,12-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]-1,3,4-oxadiazol-2-yl]chromen-2-one has a molecular weight of 647.86 g/mol, XLogP of 6.22, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(diethylamino)-3-[5-[(3R)-3-[(3R,7R,10S,12S,13R,17R)-3,7,12-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]-1,3,4-oxadiazol-2-yl]chromen-2-one is sourced from PubChem (CID 154884241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).