5-[[(3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(pyrrolidin-2-ylmethylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid

C43H72N2O4 — CID 143669094

About 5-[[(3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(pyrrolidin-2-ylmethylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid

5-[[(3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(pyrrolidin-2-ylmethylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 143669094) has the molecular formula C43H72N2O4 and a molecular weight of 681.06 g/mol. Its IUPAC name is 5-[[(3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(pyrrolidin-2-ylmethylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(pyrrolidin-2-ylmethylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
• PubChem CID: 143669094
• Molecular Formula: C43H72N2O4
• Molecular Weight: 681.06 g/mol
• Exact Mass: 680.55
• IUPAC Name: 5-[[(3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(pyrrolidin-2-ylmethylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
• SMILES: C=C(C)C1CC[C@]2(CCNCC3CCCN3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CCC(OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C43H72N2O4/c1-28(2)30-14-19-43(22-24-44-27-29-11-10-23-45-29)21-20-41(8)31(37(30)43)12-13-33-40(7)17-16-34(39(5,6)32(40)15-18-42(33,41)9)49-36(48)26-38(3,4)25-35(46)47/h29-34,37,44-45H,1,10-27H2,2-9H3,(H,46,47)/t29?,30?,31-,32?,33?,34?,37?,40+,41-,42-,43-/m1/s1
• InChIKey: USFPKNMSUVRXKW-PLFPDBLYSA-N
• XLogP: 9.18
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.06
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(pyrrolidin-2-ylmethylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The IUPAC name of 5-[[(3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(pyrrolidin-2-ylmethylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (CID 143669094) is 5-[[(3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(pyrrolidin-2-ylmethylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(pyrrolidin-2-ylmethylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[(3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(pyrrolidin-2-ylmethylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is C=C(C)C1CC[C@]2(CCNCC3CCCN3)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CCC(OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of 5-[[(3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(pyrrolidin-2-ylmethylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The InChIKey is USFPKNMSUVRXKW-PLFPDBLYSA-N. The full InChI is InChI=1S/C43H72N2O4/c1-28(2)30-14-19-43(22-24-44-27-29-11-10-23-45-29)21-20-41(8)31(37(30)43)12-13-33-40(7)17-16-34(39(5,6)32(40)15-18-42(33,41)9)49-36(48)26-38(3,4)25-35(46)47/h29-34,37,44-45H,1,10-27H2,2-9H3,(H,46,47)/t29?,30?,31-,32?,33?,34?,37?,40+,41-,42-,43-/m1/s1.

What are the key properties of 5-[[(3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(pyrrolidin-2-ylmethylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

5-[[(3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(pyrrolidin-2-ylmethylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 681.06 g/mol, XLogP of 9.18, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-3a-[2-(pyrrolidin-2-ylmethylamino)ethyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 143669094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).