(3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(1-methyltetrazol-5-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide

C32H49N5O3 — CID 70995199

About (3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(1-methyltetrazol-5-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide

(3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(1-methyltetrazol-5-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide (PubChem CID 70995199) has the molecular formula C32H49N5O3 and a molecular weight of 551.78 g/mol. Its IUPAC name is (3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(1-methyltetrazol-5-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide.

Molecular Properties

• Compound Name: (3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(1-methyltetrazol-5-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide
• PubChem CID: 70995199
• Molecular Formula: C32H49N5O3
• Molecular Weight: 551.78 g/mol
• Exact Mass: 551.38
• IUPAC Name: (3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(1-methyltetrazol-5-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide
• SMILES: CC(C)C1=C2[C@H]3CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)Nc2nnnn2C)CC1=O
• InChI: InChI=1S/C32H49N5O3/c1-18(2)24-20(38)17-32(26(40)33-27-34-35-36-37(27)8)16-15-30(6)19(25(24)32)9-10-22-29(5)13-12-23(39)28(3,4)21(29)11-14-31(22,30)7/h18-19,21-23,39H,9-17H2,1-8H3,(H,33,34,36,40)/t19-,21?,22?,23+,29+,30-,31-,32-/m1/s1
• InChIKey: UCUQEJWONKWOHK-XUSQFSOSSA-N
• XLogP: 5.49
• TPSA: 110.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.78
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(1-methyltetrazol-5-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide?

The IUPAC name of (3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(1-methyltetrazol-5-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide (CID 70995199) is (3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(1-methyltetrazol-5-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide.

What is the SMILES notation for (3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(1-methyltetrazol-5-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide?

The canonical SMILES for (3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(1-methyltetrazol-5-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide is CC(C)C1=C2[C@H]3CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)Nc2nnnn2C)CC1=O.

What is the InChIKey of (3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(1-methyltetrazol-5-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide?

The InChIKey is UCUQEJWONKWOHK-XUSQFSOSSA-N. The full InChI is InChI=1S/C32H49N5O3/c1-18(2)24-20(38)17-32(26(40)33-27-34-35-36-37(27)8)16-15-30(6)19(25(24)32)9-10-22-29(5)13-12-23(39)28(3,4)21(29)11-14-31(22,30)7/h18-19,21-23,39H,9-17H2,1-8H3,(H,33,34,36,40)/t19-,21?,22?,23+,29+,30-,31-,32-/m1/s1.

What are the key properties of (3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(1-methyltetrazol-5-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide?

(3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(1-methyltetrazol-5-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide has a molecular weight of 551.78 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5aR,5bR,9S,11aR,13aS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-N-(1-methyltetrazol-5-yl)-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysene-3a-carboxamide is sourced from PubChem (CID 70995199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).