3-[2-[2-[2-[2-[2-[[(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carbonyl]amino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoic acid

C43H69NO13 — CID 89005589

About 3-[2-[2-[2-[2-[2-[[(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carbonyl]amino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[2-[[(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carbonyl]amino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoic acid (PubChem CID 89005589) has the molecular formula C43H69NO13 and a molecular weight of 808.02 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[[(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carbonyl]amino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[2-[2-[[(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carbonyl]amino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoic acid
• PubChem CID: 89005589
• Molecular Formula: C43H69NO13
• Molecular Weight: 808.02 g/mol
• Exact Mass: 807.48
• IUPAC Name: 3-[2-[2-[2-[2-[2-[[(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carbonyl]amino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoic acid
• SMILES: CC1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)NCCOCCOOCCOOCCOOCCOCCC(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C43H69NO13/c1-38(2)33-8-12-43(7)36(41(33,5)11-9-34(38)46)32(45)28-30-31-29-40(4,14-13-39(31,3)15-16-42(30,43)6)37(49)44-17-19-51-21-23-53-55-25-27-57-56-26-24-54-52-22-20-50-18-10-35(47)48/h28,31,33,36H,8-27,29H2,1-7H3,(H,44,49)(H,47,48)/t31-,33+,36-,39-,40+,41+,42-,43-/m1/s1
• InChIKey: RCOVPXXXJYTHEV-QSEOTFRGSA-N
• XLogP: 6.00
• TPSA: 174.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.02
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[[(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carbonyl]amino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[2-[2-[[(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carbonyl]amino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoic acid (CID 89005589) is 3-[2-[2-[2-[2-[2-[[(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carbonyl]amino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[2-[2-[[(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carbonyl]amino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[2-[2-[[(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carbonyl]amino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoic acid is CC1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)NCCOCCOOCCOOCCOOCCOCCC(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.

What is the InChIKey of 3-[2-[2-[2-[2-[2-[[(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carbonyl]amino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoic acid?

The InChIKey is RCOVPXXXJYTHEV-QSEOTFRGSA-N. The full InChI is InChI=1S/C43H69NO13/c1-38(2)33-8-12-43(7)36(41(33,5)11-9-34(38)46)32(45)28-30-31-29-40(4,14-13-39(31,3)15-16-42(30,43)6)37(49)44-17-19-51-21-23-53-55-25-27-57-56-26-24-54-52-22-20-50-18-10-35(47)48/h28,31,33,36H,8-27,29H2,1-7H3,(H,44,49)(H,47,48)/t31-,33+,36-,39-,40+,41+,42-,43-/m1/s1.

What are the key properties of 3-[2-[2-[2-[2-[2-[[(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carbonyl]amino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[2-[2-[[(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carbonyl]amino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoic acid has a molecular weight of 808.02 g/mol, XLogP of 6.00, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[2-[2-[[(2S,4aS,6aR,6aS,6bR,8aR,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-1,3,4,5,6,6a,7,8,8a,11,12,14b-dodecahydropicene-2-carbonyl]amino]ethoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]propanoic acid is sourced from PubChem (CID 89005589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).