[(1R,5aR,7aR,11bR,13bR)-3a-[2-[(2S)-2-(acetamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-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] 3,3-dimethyl-5-oxopentanoate

C45H72N2O5 — CID 143669144

About [(1R,5aR,7aR,11bR,13bR)-3a-[2-[(2S)-2-(acetamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-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] 3,3-dimethyl-5-oxopentanoate

[(1R,5aR,7aR,11bR,13bR)-3a-[2-[(2S)-2-(acetamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-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] 3,3-dimethyl-5-oxopentanoate (PubChem CID 143669144) has the molecular formula C45H72N2O5 and a molecular weight of 721.08 g/mol. Its IUPAC name is [(1R,5aR,7aR,11bR,13bR)-3a-[2-[(2S)-2-(acetamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-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] 3,3-dimethyl-5-oxopentanoate.

Molecular Properties

• Compound Name: [(1R,5aR,7aR,11bR,13bR)-3a-[2-[(2S)-2-(acetamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-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] 3,3-dimethyl-5-oxopentanoate
• PubChem CID: 143669144
• Molecular Formula: C45H72N2O5
• Molecular Weight: 721.08 g/mol
• Exact Mass: 720.54
• IUPAC Name: [(1R,5aR,7aR,11bR,13bR)-3a-[2-[(2S)-2-(acetamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-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] 3,3-dimethyl-5-oxopentanoate
• SMILES: C=C(C)[C@@H]1CCC2(CC(=O)N3CCC[C@H]3CNC(C)=O)CC[C@]3(C)C(CC[C@@H]4C5(C)CCC(OC(=O)CC(C)(C)CC=O)C(C)(C)[C@@H]5CCC43C)[C@@H]12
• InChI: InChI=1S/C45H72N2O5/c1-29(2)32-15-20-45(26-37(50)47-24-11-12-31(47)28-46-30(3)49)22-21-43(9)33(39(32)45)13-14-35-42(8)18-17-36(52-38(51)27-40(4,5)23-25-48)41(6,7)34(42)16-19-44(35,43)10/h25,31-36,39H,1,11-24,26-28H2,2-10H3,(H,46,49)/t31-,32-,33?,34-,35+,36?,39+,42?,43+,44?,45?/m0/s1
• InChIKey: AVWZLLKZWRMWAO-URKSUKGBSA-N
• XLogP: 9.08
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.08
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,5aR,7aR,11bR,13bR)-3a-[2-[(2S)-2-(acetamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-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] 3,3-dimethyl-5-oxopentanoate?

The IUPAC name of [(1R,5aR,7aR,11bR,13bR)-3a-[2-[(2S)-2-(acetamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-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] 3,3-dimethyl-5-oxopentanoate (CID 143669144) is [(1R,5aR,7aR,11bR,13bR)-3a-[2-[(2S)-2-(acetamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-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] 3,3-dimethyl-5-oxopentanoate.

What is the SMILES notation for [(1R,5aR,7aR,11bR,13bR)-3a-[2-[(2S)-2-(acetamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-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] 3,3-dimethyl-5-oxopentanoate?

The canonical SMILES for [(1R,5aR,7aR,11bR,13bR)-3a-[2-[(2S)-2-(acetamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-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] 3,3-dimethyl-5-oxopentanoate is C=C(C)[C@@H]1CCC2(CC(=O)N3CCC[C@H]3CNC(C)=O)CC[C@]3(C)C(CC[C@@H]4C5(C)CCC(OC(=O)CC(C)(C)CC=O)C(C)(C)[C@@H]5CCC43C)[C@@H]12.

What is the InChIKey of [(1R,5aR,7aR,11bR,13bR)-3a-[2-[(2S)-2-(acetamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-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] 3,3-dimethyl-5-oxopentanoate?

The InChIKey is AVWZLLKZWRMWAO-URKSUKGBSA-N. The full InChI is InChI=1S/C45H72N2O5/c1-29(2)32-15-20-45(26-37(50)47-24-11-12-31(47)28-46-30(3)49)22-21-43(9)33(39(32)45)13-14-35-42(8)18-17-36(52-38(51)27-40(4,5)23-25-48)41(6,7)34(42)16-19-44(35,43)10/h25,31-36,39H,1,11-24,26-28H2,2-10H3,(H,46,49)/t31-,32-,33?,34-,35+,36?,39+,42?,43+,44?,45?/m0/s1.

What are the key properties of [(1R,5aR,7aR,11bR,13bR)-3a-[2-[(2S)-2-(acetamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-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] 3,3-dimethyl-5-oxopentanoate?

[(1R,5aR,7aR,11bR,13bR)-3a-[2-[(2S)-2-(acetamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-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] 3,3-dimethyl-5-oxopentanoate has a molecular weight of 721.08 g/mol, XLogP of 9.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5aR,7aR,11bR,13bR)-3a-[2-[(2S)-2-(acetamidomethyl)pyrrolidin-1-yl]-2-oxoethyl]-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] 3,3-dimethyl-5-oxopentanoate is sourced from PubChem (CID 143669144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).