methyl (4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bS)-10-[2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]oxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

C36H52N2O6S — CID 98186098

About methyl (4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bS)-10-[2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]oxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

methyl (4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bS)-10-[2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]oxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate (PubChem CID 98186098) has the molecular formula C36H52N2O6S and a molecular weight of 640.89 g/mol. Its IUPAC name is methyl (4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bS)-10-[2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]oxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: methyl (4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bS)-10-[2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]oxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
• PubChem CID: 98186098
• Molecular Formula: C36H52N2O6S
• Molecular Weight: 640.89 g/mol
• Exact Mass: 640.35
• IUPAC Name: methyl (4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bS)-10-[2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]oxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
• SMILES: COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC/C(=N/OC(=O)C[C@@H]5SC(=O)NC5=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C36H52N2O6S/c1-31(2)15-17-36(29(41)43-8)18-16-34(6)21(22(36)20-31)9-10-25-33(5)13-12-26(32(3,4)24(33)11-14-35(25,34)7)38-44-27(39)19-23-28(40)37-30(42)45-23/h9,22-25H,10-20H2,1-8H3,(H,37,40,42)/b38-26-/t22-,23-,24-,25+,33-,34+,35+,36-/m0/s1
• InChIKey: NAXBQOBKRFCYKY-VAAYDQGZSA-N
• XLogP: 7.60
• TPSA: 111.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.89
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bS)-10-[2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]oxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?

The IUPAC name of methyl (4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bS)-10-[2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]oxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate (CID 98186098) is methyl (4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bS)-10-[2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]oxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate.

What is the SMILES notation for methyl (4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bS)-10-[2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]oxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?

The canonical SMILES for methyl (4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bS)-10-[2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]oxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate is COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC/C(=N/OC(=O)C[C@@H]5SC(=O)NC5=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of methyl (4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bS)-10-[2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]oxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?

The InChIKey is NAXBQOBKRFCYKY-VAAYDQGZSA-N. The full InChI is InChI=1S/C36H52N2O6S/c1-31(2)15-17-36(29(41)43-8)18-16-34(6)21(22(36)20-31)9-10-25-33(5)13-12-26(32(3,4)24(33)11-14-35(25,34)7)38-44-27(39)19-23-28(40)37-30(42)45-23/h9,22-25H,10-20H2,1-8H3,(H,37,40,42)/b38-26-/t22-,23-,24-,25+,33-,34+,35+,36-/m0/s1.

What are the key properties of methyl (4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bS)-10-[2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]oxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate?

methyl (4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bS)-10-[2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]oxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate has a molecular weight of 640.89 g/mol, XLogP of 7.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bS)-10-[2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]acetyl]oxyimino-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 98186098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).