(1S,3aS,5aR,5bR,9R,11aR)-9-[[3-(2-azabicyclo[1.1.0]butan-4-yl)-3-oxopropyl]carbamoyloxy]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

C37H58N2O5 — CID 163838163

About (1S,3aS,5aR,5bR,9R,11aR)-9-[[3-(2-azabicyclo[1.1.0]butan-4-yl)-3-oxopropyl]carbamoyloxy]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

(1S,3aS,5aR,5bR,9R,11aR)-9-[[3-(2-azabicyclo[1.1.0]butan-4-yl)-3-oxopropyl]carbamoyloxy]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (PubChem CID 163838163) has the molecular formula C37H58N2O5 and a molecular weight of 610.88 g/mol. Its IUPAC name is (1S,3aS,5aR,5bR,9R,11aR)-9-[[3-(2-azabicyclo[1.1.0]butan-4-yl)-3-oxopropyl]carbamoyloxy]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

Molecular Properties

• Compound Name: (1S,3aS,5aR,5bR,9R,11aR)-9-[[3-(2-azabicyclo[1.1.0]butan-4-yl)-3-oxopropyl]carbamoyloxy]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• PubChem CID: 163838163
• Molecular Formula: C37H58N2O5
• Molecular Weight: 610.88 g/mol
• Exact Mass: 610.43
• IUPAC Name: (1S,3aS,5aR,5bR,9R,11aR)-9-[[3-(2-azabicyclo[1.1.0]butan-4-yl)-3-oxopropyl]carbamoyloxy]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
• SMILES: CC(C)C1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@@H](OC(=O)NCCC(=O)C6C7NC76)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C37H58N2O5/c1-20(2)21-10-16-37(31(41)42)18-17-35(6)22(28(21)37)8-9-25-34(5)14-12-26(33(3,4)24(34)11-15-36(25,35)7)44-32(43)38-19-13-23(40)27-29-30(27)39-29/h20-22,24-30,39H,8-19H2,1-7H3,(H,38,43)(H,41,42)/t21?,22?,24?,25?,26-,27?,28?,29?,30?,34+,35-,36-,37+/m1/s1
• InChIKey: OJPFGPOVCZFFHJ-BROCCVRRSA-N
• XLogP: 6.83
• TPSA: 114.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.88
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,5aR,5bR,9R,11aR)-9-[[3-(2-azabicyclo[1.1.0]butan-4-yl)-3-oxopropyl]carbamoyloxy]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The IUPAC name of (1S,3aS,5aR,5bR,9R,11aR)-9-[[3-(2-azabicyclo[1.1.0]butan-4-yl)-3-oxopropyl]carbamoyloxy]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid (CID 163838163) is (1S,3aS,5aR,5bR,9R,11aR)-9-[[3-(2-azabicyclo[1.1.0]butan-4-yl)-3-oxopropyl]carbamoyloxy]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid.

What is the SMILES notation for (1S,3aS,5aR,5bR,9R,11aR)-9-[[3-(2-azabicyclo[1.1.0]butan-4-yl)-3-oxopropyl]carbamoyloxy]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The canonical SMILES for (1S,3aS,5aR,5bR,9R,11aR)-9-[[3-(2-azabicyclo[1.1.0]butan-4-yl)-3-oxopropyl]carbamoyloxy]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is CC(C)C1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@@H](OC(=O)NCCC(=O)C6C7NC76)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of (1S,3aS,5aR,5bR,9R,11aR)-9-[[3-(2-azabicyclo[1.1.0]butan-4-yl)-3-oxopropyl]carbamoyloxy]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

The InChIKey is OJPFGPOVCZFFHJ-BROCCVRRSA-N. The full InChI is InChI=1S/C37H58N2O5/c1-20(2)21-10-16-37(31(41)42)18-17-35(6)22(28(21)37)8-9-25-34(5)14-12-26(33(3,4)24(34)11-15-36(25,35)7)44-32(43)38-19-13-23(40)27-29-30(27)39-29/h20-22,24-30,39H,8-19H2,1-7H3,(H,38,43)(H,41,42)/t21?,22?,24?,25?,26-,27?,28?,29?,30?,34+,35-,36-,37+/m1/s1.

What are the key properties of (1S,3aS,5aR,5bR,9R,11aR)-9-[[3-(2-azabicyclo[1.1.0]butan-4-yl)-3-oxopropyl]carbamoyloxy]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid?

(1S,3aS,5aR,5bR,9R,11aR)-9-[[3-(2-azabicyclo[1.1.0]butan-4-yl)-3-oxopropyl]carbamoyloxy]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid has a molecular weight of 610.88 g/mol, XLogP of 6.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aS,5aR,5bR,9R,11aR)-9-[[3-(2-azabicyclo[1.1.0]butan-4-yl)-3-oxopropyl]carbamoyloxy]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid is sourced from PubChem (CID 163838163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).