[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone

C43H62N4O2 — CID 129082091

About [(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone

[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 129082091) has the molecular formula C43H62N4O2 and a molecular weight of 667.00 g/mol. Its IUPAC name is [(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone
• PubChem CID: 129082091
• Molecular Formula: C43H62N4O2
• Molecular Weight: 667.00 g/mol
• Exact Mass: 666.49
• IUPAC Name: [(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone
• SMILES: CC1(C2CC[C@]3(C(=O)N4CCC[C@H]4c4ncc(-c5cccnc5)[nH]4)CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]23)CC1
• InChI: InChI=1S/C43H62N4O2/c1-38(2)32-14-17-42(6)33(40(32,4)16-15-34(38)48)12-11-29-35-28(39(3)19-20-39)13-18-43(35,22-21-41(29,42)5)37(49)47-24-8-10-31(47)36-45-26-30(46-36)27-9-7-23-44-25-27/h7,9,23,25-26,28-29,31-35,48H,8,10-22,24H2,1-6H3,(H,45,46)/t28?,29-,31+,32+,33-,34+,35-,40+,41-,42-,43+/m1/s1
• InChIKey: CKEXEGCSXLCDDC-WYPMWSHUSA-N
• XLogP: 9.38
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.00
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone?

The IUPAC name of [(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone (CID 129082091) is [(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone is CC1(C2CC[C@]3(C(=O)N4CCC[C@H]4c4ncc(-c5cccnc5)[nH]4)CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]23)CC1.

What is the InChIKey of [(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone?

The InChIKey is CKEXEGCSXLCDDC-WYPMWSHUSA-N. The full InChI is InChI=1S/C43H62N4O2/c1-38(2)32-14-17-42(6)33(40(32,4)16-15-34(38)48)12-11-29-35-28(39(3)19-20-39)13-18-43(35,22-21-41(29,42)5)37(49)47-24-8-10-31(47)36-45-26-30(46-36)27-9-7-23-44-25-27/h7,9,23,25-26,28-29,31-35,48H,8,10-22,24H2,1-6H3,(H,45,46)/t28?,29-,31+,32+,33-,34+,35-,40+,41-,42-,43+/m1/s1.

What are the key properties of [(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone?

[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 667.00 g/mol, XLogP of 9.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-methylcyclopropyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-[(2S)-2-(5-pyridin-3-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 129082091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).