butyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-4-carboxylate

C34H52O4 — CID 52915654

About butyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-4-carboxylate

butyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-4-carboxylate (PubChem CID 52915654) has the molecular formula C34H52O4 and a molecular weight of 524.79 g/mol. Its IUPAC name is butyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-4-carboxylate.

Molecular Properties

• Compound Name: butyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-4-carboxylate
• PubChem CID: 52915654
• Molecular Formula: C34H52O4
• Molecular Weight: 524.79 g/mol
• Exact Mass: 524.39
• IUPAC Name: butyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-4-carboxylate
• SMILES: CCCCOC(=O)[C@@]1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C34H52O4/c1-9-10-19-38-29(37)34(8)25-12-16-33(7)28(31(25,5)15-13-26(34)36)24(35)20-23-27-22(3)21(2)11-14-30(27,4)17-18-32(23,33)6/h20-22,25,27-28H,9-19H2,1-8H3/t21-,22+,25-,27+,28-,30-,31+,32-,33-,34-/m1/s1
• InChIKey: QRUBERBKAUXMQG-LVVWDAJCSA-N
• XLogP: 7.74
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.79
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-4-carboxylate?

The IUPAC name of butyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-4-carboxylate (CID 52915654) is butyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-4-carboxylate.

What is the SMILES notation for butyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-4-carboxylate?

The canonical SMILES for butyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-4-carboxylate is CCCCOC(=O)[C@@]1(C)C(=O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.

What is the InChIKey of butyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-4-carboxylate?

The InChIKey is QRUBERBKAUXMQG-LVVWDAJCSA-N. The full InChI is InChI=1S/C34H52O4/c1-9-10-19-38-29(37)34(8)25-12-16-33(7)28(31(25,5)15-13-26(34)36)24(35)20-23-27-22(3)21(2)11-14-30(27,4)17-18-32(23,33)6/h20-22,25,27-28H,9-19H2,1-8H3/t21-,22+,25-,27+,28-,30-,31+,32-,33-,34-/m1/s1.

What are the key properties of butyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-4-carboxylate?

butyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-4-carboxylate has a molecular weight of 524.79 g/mol, XLogP of 7.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (4R,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bS)-4,6a,6b,8a,11,12,14b-heptamethyl-3,14-dioxo-2,4a,5,6,7,8,9,10,11,12,12a,14a-dodecahydro-1H-picene-4-carboxylate is sourced from PubChem (CID 52915654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).