5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane

C44H74N2O5 — CID 143669188

About 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane

5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane (PubChem CID 143669188) has the molecular formula C44H74N2O5 and a molecular weight of 711.08 g/mol. Its IUPAC name is 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane.

Molecular Properties

• Compound Name: 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane
• PubChem CID: 143669188
• Molecular Formula: C44H74N2O5
• Molecular Weight: 711.08 g/mol
• Exact Mass: 710.56
• IUPAC Name: 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane
• SMILES: C=C(C)C1CC[C@]2(CC(=O)N[C@@H]3CCNC3)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.CC
• InChI: InChI=1S/C42H68N2O5.C2H6/c1-26(2)28-12-18-42(22-33(45)44-27-15-21-43-25-27)20-19-40(8)29(36(28)42)10-11-31-39(7)16-14-32(38(5,6)30(39)13-17-41(31,40)9)49-35(48)24-37(3,4)23-34(46)47;1-2/h27-32,36,43H,1,10-25H2,2-9H3,(H,44,45)(H,46,47);1-2H3/t27-,28?,29-,30?,31?,32?,36?,39+,40-,41-,42-;/m1./s1
• InChIKey: QZBBSTMBYHOFKC-JUDMDRSWSA-N
• XLogP: 9.34
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.08
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane?

The IUPAC name of 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane (CID 143669188) is 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane.

What is the SMILES notation for 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane?

The canonical SMILES for 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane is C=C(C)C1CC[C@]2(CC(=O)N[C@@H]3CCNC3)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.CC.

What is the InChIKey of 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane?

The InChIKey is QZBBSTMBYHOFKC-JUDMDRSWSA-N. The full InChI is InChI=1S/C42H68N2O5.C2H6/c1-26(2)28-12-18-42(22-33(45)44-27-15-21-43-25-27)20-19-40(8)29(36(28)42)10-11-31-39(7)16-14-32(38(5,6)30(39)13-17-41(31,40)9)49-35(48)24-37(3,4)23-34(46)47;1-2/h27-32,36,43H,1,10-25H2,2-9H3,(H,44,45)(H,46,47);1-2H3/t27-,28?,29-,30?,31?,32?,36?,39+,40-,41-,42-;/m1./s1.

What are the key properties of 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane?

5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane has a molecular weight of 711.08 g/mol, XLogP of 9.34, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R,3aR,5aR,5bR,11aR,13aR)-5a,5b,8,8,11a-pentamethyl-3a-[2-oxo-2-[[(3R)-pyrrolidin-3-yl]amino]ethyl]-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]oxy]-3,3-dimethyl-5-oxopentanoic acid;ethane is sourced from PubChem (CID 143669188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).