trans-(1S,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid

C60H84N4O5 — CID 129096052

About trans-(1S,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid

trans-(1S,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid (PubChem CID 129096052) has the molecular formula C60H84N4O5 and a molecular weight of 941.35 g/mol. Its IUPAC name is trans-(1S,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
• PubChem CID: 129096052
• Molecular Formula: C60H84N4O5
• Molecular Weight: 941.35 g/mol
• Exact Mass: 940.64
• IUPAC Name: trans-(1S,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid
• SMILES: C=C(C)C1CC[C@]2(C(=O)N3CCC[C@H]3c3nc4ccccc4n3CCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H]([C@@]6(C(=O)O)C[C@@H](C(=O)OCc7ccccc7)C6(C)C)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C60H84N4O5/c1-38(2)40-25-30-59(52(66)64-33-17-22-45(64)50-61-43-20-15-16-21-44(43)63(50)35-34-62(10)11)32-31-57(8)41(49(40)59)23-24-48-56(7)28-26-47(54(3,4)46(56)27-29-58(48,57)9)60(53(67)68)36-42(55(60,5)6)51(65)69-37-39-18-13-12-14-19-39/h12-16,18-21,40-42,45-49H,1,17,22-37H2,2-11H3,(H,67,68)/t40?,41-,42+,45+,46-,47+,48-,49-,56-,57-,58-,59+,60-/m1/s1
• InChIKey: YDDUFSLAKJJBRO-ODSUOIHGSA-N
• XLogP: 12.40
• TPSA: 104.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.35
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid?

The IUPAC name of trans-(1S,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid (CID 129096052) is trans-(1S,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid is C=C(C)C1CC[C@]2(C(=O)N3CCC[C@H]3c3nc4ccccc4n3CCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H]([C@@]6(C(=O)O)C[C@@H](C(=O)OCc7ccccc7)C6(C)C)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of trans-(1S,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid?

The InChIKey is YDDUFSLAKJJBRO-ODSUOIHGSA-N. The full InChI is InChI=1S/C60H84N4O5/c1-38(2)40-25-30-59(52(66)64-33-17-22-45(64)50-61-43-20-15-16-21-44(43)63(50)35-34-62(10)11)32-31-57(8)41(49(40)59)23-24-48-56(7)28-26-47(54(3,4)46(56)27-29-58(48,57)9)60(53(67)68)36-42(55(60,5)6)51(65)69-37-39-18-13-12-14-19-39/h12-16,18-21,40-42,45-49H,1,17,22-37H2,2-11H3,(H,67,68)/t40?,41-,42+,45+,46-,47+,48-,49-,56-,57-,58-,59+,60-/m1/s1.

What are the key properties of trans-(1S,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid?

trans-(1S,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid has a molecular weight of 941.35 g/mol, XLogP of 12.40, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3R)-1-[(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-[(2S)-2-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]pyrrolidine-1-carbonyl]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]-2,2-dimethyl-3-phenylmethoxycarbonylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 129096052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).