(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-carboxylic acid

C35H50N2O6S — CID 98186095

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 98186095) has the molecular formula C35H50N2O6S and a molecular weight of 626.86 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

• Compound Name: (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-carboxylic acid
• PubChem CID: 98186095
• Molecular Formula: C35H50N2O6S
• Molecular Weight: 626.86 g/mol
• Exact Mass: 626.34
• IUPAC Name: (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-carboxylic acid
• SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC/C(=N/OC(=O)C[C@@H]6SC(=O)NC6=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C35H50N2O6S/c1-30(2)14-16-35(28(40)41)17-15-33(6)20(21(35)19-30)8-9-24-32(5)12-11-25(31(3,4)23(32)10-13-34(24,33)7)37-43-26(38)18-22-27(39)36-29(42)44-22/h8,21-24H,9-19H2,1-7H3,(H,40,41)(H,36,39,42)/b37-25-/t21-,22-,23-,24+,32-,33+,34+,35-/m0/s1
• InChIKey: OOLSLFDWEBYNOT-JEFNLMRFSA-N
• XLogP: 7.51
• TPSA: 122.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.86
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (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-carboxylic acid?

The IUPAC name of (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-carboxylic acid (CID 98186095) is (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-carboxylic acid.

What is the SMILES notation for (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-carboxylic acid?

The canonical SMILES for (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-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC/C(=N/OC(=O)C[C@@H]6SC(=O)NC6=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of (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-carboxylic acid?

The InChIKey is OOLSLFDWEBYNOT-JEFNLMRFSA-N. The full InChI is InChI=1S/C35H50N2O6S/c1-30(2)14-16-35(28(40)41)17-15-33(6)20(21(35)19-30)8-9-24-32(5)12-11-25(31(3,4)23(32)10-13-34(24,33)7)37-43-26(38)18-22-27(39)36-29(42)44-22/h8,21-24H,9-19H2,1-7H3,(H,40,41)(H,36,39,42)/b37-25-/t21-,22-,23-,24+,32-,33+,34+,35-/m0/s1.

What are the key properties of (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-carboxylic acid?

(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-carboxylic acid has a molecular weight of 626.86 g/mol, XLogP of 7.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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-carboxylic acid is sourced from PubChem (CID 98186095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).