2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]acetic acid

C42H68N2O6 — CID 67831112

About 2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]acetic acid

2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]acetic acid (PubChem CID 67831112) has the molecular formula C42H68N2O6 and a molecular weight of 697.01 g/mol. Its IUPAC name is 2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]acetic acid
• PubChem CID: 67831112
• Molecular Formula: C42H68N2O6
• Molecular Weight: 697.01 g/mol
• Exact Mass: 696.51
• IUPAC Name: 2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]acetic acid
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)NCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C42H68N2O6/c1-27(2)29-17-22-42(37(49)43-25-13-11-9-10-12-14-34(46)44-26-35(47)48)24-23-40(7)30(36(29)42)15-16-32-39(6)20-19-33(50-28(3)45)38(4,5)31(39)18-21-41(32,40)8/h29-33,36H,1,9-26H2,2-8H3,(H,43,49)(H,44,46)(H,47,48)/t29-,30+,31-,32?,33-,36+,39-,40+,41+,42-/m0/s1
• InChIKey: DTYVRHZJXXYSRM-QKTTVNPWSA-N
• XLogP: 8.23
• TPSA: 121.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.01
LogP ≤ 5	8.23
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 2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]acetic acid?

The IUPAC name of 2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]acetic acid (CID 67831112) is 2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]acetic acid.

What is the SMILES notation for 2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]acetic acid?

The canonical SMILES for 2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]acetic acid is C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)NCC(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of 2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]acetic acid?

The InChIKey is DTYVRHZJXXYSRM-QKTTVNPWSA-N. The full InChI is InChI=1S/C42H68N2O6/c1-27(2)29-17-22-42(37(49)43-25-13-11-9-10-12-14-34(46)44-26-35(47)48)24-23-40(7)30(36(29)42)15-16-32-39(6)20-19-33(50-28(3)45)38(4,5)31(39)18-21-41(32,40)8/h29-33,36H,1,9-26H2,2-8H3,(H,43,49)(H,44,46)(H,47,48)/t29-,30+,31-,32?,33-,36+,39-,40+,41+,42-/m0/s1.

What are the key properties of 2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]acetic acid?

2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]acetic acid has a molecular weight of 697.01 g/mol, XLogP of 8.23, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]acetic acid is sourced from PubChem (CID 67831112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).