5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid

C53H88N2O8 — CID 155925745

About 5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid

5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 155925745) has the molecular formula C53H88N2O8 and a molecular weight of 881.29 g/mol. Its IUPAC name is 5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
• PubChem CID: 155925745
• Molecular Formula: C53H88N2O8
• Molecular Weight: 881.29 g/mol
• Exact Mass: 880.65
• IUPAC Name: 5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid
• SMILES: CC(C)[C@H](NC(=O)CCCCCCCCCCNC(=O)[C@]12CCC(C)(C)CC1C1=CCC3[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
• InChI: InChI=1S/C53H88N2O8/c1-35(2)44(45(60)61)55-41(56)20-18-16-14-12-13-15-17-19-31-54-46(62)53-29-27-47(3,4)32-37(53)36-21-22-39-50(9)25-24-40(63-43(59)34-48(5,6)33-42(57)58)49(7,8)38(50)23-26-52(39,11)51(36,10)28-30-53/h21,35,37-40,44H,12-20,22-34H2,1-11H3,(H,54,62)(H,55,56)(H,57,58)(H,60,61)/t37?,38?,39?,40-,44-,50-,51+,52+,53-/m0/s1
• InChIKey: IABPCIVDACUYAY-AWISEASPSA-N
• XLogP: 11.44
• TPSA: 159.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.29
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[[(3S,6aR,6bS,8aS,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The IUPAC name of 5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid (CID 155925745) is 5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is CC(C)[C@H](NC(=O)CCCCCCCCCCNC(=O)[C@]12CCC(C)(C)CC1C1=CCC3[C@@]4(C)CC[C@H](OC(=O)CC(C)(C)CC(=O)O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O.

What is the InChIKey of 5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

The InChIKey is IABPCIVDACUYAY-AWISEASPSA-N. The full InChI is InChI=1S/C53H88N2O8/c1-35(2)44(45(60)61)55-41(56)20-18-16-14-12-13-15-17-19-31-54-46(62)53-29-27-47(3,4)32-37(53)36-21-22-39-50(9)25-24-40(63-43(59)34-48(5,6)33-42(57)58)49(7,8)38(50)23-26-52(39,11)51(36,10)28-30-53/h21,35,37-40,44H,12-20,22-34H2,1-11H3,(H,54,62)(H,55,56)(H,57,58)(H,60,61)/t37?,38?,39?,40-,44-,50-,51+,52+,53-/m0/s1.

What are the key properties of 5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid?

5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 881.29 g/mol, XLogP of 11.44, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[11-[[(1S)-1-carboxy-2-methylpropyl]amino]-11-oxoundecyl]carbamoyl]-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 155925745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).