5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[6-[[(1S)-1-carboxyethyl]amino]-6-oxohexyl]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]-5-oxopentanoic acid

C44H70N2O8 — CID 155923854

About 5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[6-[[(1S)-1-carboxyethyl]amino]-6-oxohexyl]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]-5-oxopentanoic acid

5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[6-[[(1S)-1-carboxyethyl]amino]-6-oxohexyl]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]-5-oxopentanoic acid (PubChem CID 155923854) has the molecular formula C44H70N2O8 and a molecular weight of 755.05 g/mol. Its IUPAC name is 5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[6-[[(1S)-1-carboxyethyl]amino]-6-oxohexyl]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]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[6-[[(1S)-1-carboxyethyl]amino]-6-oxohexyl]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]-5-oxopentanoic acid
• PubChem CID: 155923854
• Molecular Formula: C44H70N2O8
• Molecular Weight: 755.05 g/mol
• Exact Mass: 754.51
• IUPAC Name: 5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[6-[[(1S)-1-carboxyethyl]amino]-6-oxohexyl]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]-5-oxopentanoic acid
• SMILES: C[C@H](NC(=O)CCCCCNC(=O)[C@]12CCC(C)(C)CC1C1=CCC3[C@@]4(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
• InChI: InChI=1S/C44H70N2O8/c1-28(37(51)52)46-34(47)13-10-9-11-26-45-38(53)44-24-22-39(2,3)27-30(44)29-16-17-32-41(6)20-19-33(54-36(50)15-12-14-35(48)49)40(4,5)31(41)18-21-43(32,8)42(29,7)23-25-44/h16,28,30-33H,9-15,17-27H2,1-8H3,(H,45,53)(H,46,47)(H,48,49)(H,51,52)/t28-,30?,31?,32?,33-,41-,42+,43+,44-/m0/s1
• InChIKey: SRQBZZNNPOCWKG-JKSGBJGHSA-N
• XLogP: 8.22
• TPSA: 159.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.05
LogP ≤ 5	8.22
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-[[6-[[(1S)-1-carboxyethyl]amino]-6-oxohexyl]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]-5-oxopentanoic acid?

The IUPAC name of 5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[6-[[(1S)-1-carboxyethyl]amino]-6-oxohexyl]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]-5-oxopentanoic acid (CID 155923854) is 5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[6-[[(1S)-1-carboxyethyl]amino]-6-oxohexyl]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]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[6-[[(1S)-1-carboxyethyl]amino]-6-oxohexyl]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]-5-oxopentanoic acid?

The canonical SMILES for 5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[6-[[(1S)-1-carboxyethyl]amino]-6-oxohexyl]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]-5-oxopentanoic acid is C[C@H](NC(=O)CCCCCNC(=O)[C@]12CCC(C)(C)CC1C1=CCC3[C@@]4(C)CC[C@H](OC(=O)CCCC(=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-[[6-[[(1S)-1-carboxyethyl]amino]-6-oxohexyl]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]-5-oxopentanoic acid?

The InChIKey is SRQBZZNNPOCWKG-JKSGBJGHSA-N. The full InChI is InChI=1S/C44H70N2O8/c1-28(37(51)52)46-34(47)13-10-9-11-26-45-38(53)44-24-22-39(2,3)27-30(44)29-16-17-32-41(6)20-19-33(54-36(50)15-12-14-35(48)49)40(4,5)31(41)18-21-43(32,8)42(29,7)23-25-44/h16,28,30-33H,9-15,17-27H2,1-8H3,(H,45,53)(H,46,47)(H,48,49)(H,51,52)/t28-,30?,31?,32?,33-,41-,42+,43+,44-/m0/s1.

What are the key properties of 5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[6-[[(1S)-1-carboxyethyl]amino]-6-oxohexyl]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]-5-oxopentanoic acid?

5-[[(3S,6aR,6bS,8aS,14bR)-8a-[[6-[[(1S)-1-carboxyethyl]amino]-6-oxohexyl]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]-5-oxopentanoic acid has a molecular weight of 755.05 g/mol, XLogP of 8.22, 14 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-[[6-[[(1S)-1-carboxyethyl]amino]-6-oxohexyl]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]-5-oxopentanoic acid is sourced from PubChem (CID 155923854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).