(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one

C34H50N2O4 — CID 58206768

About (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one

(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one (PubChem CID 58206768) has the molecular formula C34H50N2O4 and a molecular weight of 550.78 g/mol. Its IUPAC name is (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one.

Molecular Properties

• Compound Name: (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one
• PubChem CID: 58206768
• Molecular Formula: C34H50N2O4
• Molecular Weight: 550.78 g/mol
• Exact Mass: 550.38
• IUPAC Name: (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one
• SMILES: Cc1nnc(CC(=O)[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)C2=C(C(C)C)C(=O)C3)o1
• InChI: InChI=1S/C34H50N2O4/c1-19(2)28-22(37)18-34(26(39)17-27-36-35-20(3)40-27)16-15-32(7)21(29(28)34)9-10-24-31(6)13-12-25(38)30(4,5)23(31)11-14-33(24,32)8/h19,21,23-25,38H,9-18H2,1-8H3/t21-,23+,24-,25+,31+,32-,33-,34+/m1/s1
• InChIKey: TVNFGSBZAQFLKE-GWCCDAMTSA-N
• XLogP: 6.83
• TPSA: 93.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.78
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one?

The IUPAC name of (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one (CID 58206768) is (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one.

What is the SMILES notation for (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one?

The canonical SMILES for (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one is Cc1nnc(CC(=O)[C@@]23CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)C2=C(C(C)C)C(=O)C3)o1.

What is the InChIKey of (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one?

The InChIKey is TVNFGSBZAQFLKE-GWCCDAMTSA-N. The full InChI is InChI=1S/C34H50N2O4/c1-19(2)28-22(37)18-34(26(39)17-27-36-35-20(3)40-27)16-15-32(7)21(29(28)34)9-10-24-31(6)13-12-25(38)30(4,5)23(31)11-14-33(24,32)8/h19,21,23-25,38H,9-18H2,1-8H3/t21-,23+,24-,25+,31+,32-,33-,34+/m1/s1.

What are the key properties of (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one?

(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one has a molecular weight of 550.78 g/mol, XLogP of 6.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-3a-[2-(5-methyl-1,3,4-oxadiazol-2-yl)acetyl]-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-2-one is sourced from PubChem (CID 58206768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).