5-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-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]methoxy]-3,3-dimethyl-5-oxopentanoic acid

C48H78N2O7 — CID 143230095

About 5-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-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]methoxy]-3,3-dimethyl-5-oxopentanoic acid

5-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-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]methoxy]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 143230095) has the molecular formula C48H78N2O7 and a molecular weight of 795.16 g/mol. Its IUPAC name is 5-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-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]methoxy]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-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]methoxy]-3,3-dimethyl-5-oxopentanoic acid
• PubChem CID: 143230095
• Molecular Formula: C48H78N2O7
• Molecular Weight: 795.16 g/mol
• Exact Mass: 794.58
• IUPAC Name: 5-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-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]methoxy]-3,3-dimethyl-5-oxopentanoic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(COC(=O)CC(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C48H78N2O7/c1-30(2)33-16-22-48(40(54)49-32-18-25-50(26-19-32)41(55)57-42(3,4)5)24-23-46(11)34(39(33)48)13-14-36-45(10)20-15-31(44(8,9)35(45)17-21-47(36,46)12)29-56-38(53)28-43(6,7)27-37(51)52/h31-36,39H,1,13-29H2,2-12H3,(H,49,54)(H,51,52)/t31?,33-,34+,35-,36+,39+,45-,46+,47+,48-/m0/s1
• InChIKey: PPXLOBVCGQNRJA-XNMXHSJKSA-N
• XLogP: 10.21
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.16
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-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]methoxy]-3,3-dimethyl-5-oxopentanoic acid?

The IUPAC name of 5-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-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]methoxy]-3,3-dimethyl-5-oxopentanoic acid (CID 143230095) is 5-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-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]methoxy]-3,3-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-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]methoxy]-3,3-dimethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-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]methoxy]-3,3-dimethyl-5-oxopentanoic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(COC(=O)CC(C)(C)CC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 5-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-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]methoxy]-3,3-dimethyl-5-oxopentanoic acid?

The InChIKey is PPXLOBVCGQNRJA-XNMXHSJKSA-N. The full InChI is InChI=1S/C48H78N2O7/c1-30(2)33-16-22-48(40(54)49-32-18-25-50(26-19-32)41(55)57-42(3,4)5)24-23-46(11)34(39(33)48)13-14-36-45(10)20-15-31(44(8,9)35(45)17-21-47(36,46)12)29-56-38(53)28-43(6,7)27-37(51)52/h31-36,39H,1,13-29H2,2-12H3,(H,49,54)(H,51,52)/t31?,33-,34+,35-,36+,39+,45-,46+,47+,48-/m0/s1.

What are the key properties of 5-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-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]methoxy]-3,3-dimethyl-5-oxopentanoic acid?

5-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-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]methoxy]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 795.16 g/mol, XLogP of 10.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-3a-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]-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]methoxy]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 143230095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).