methyl (4aS,6aR,6aS,6bR,8aS,10Z,12aR,14bR)-10-[2-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-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

C38H56N2O5S2 — CID 99669199

About methyl (4aS,6aR,6aS,6bR,8aS,10Z,12aR,14bR)-10-[2-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-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,8aS,10Z,12aR,14bR)-10-[2-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-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 99669199) has the molecular formula C38H56N2O5S2 and a molecular weight of 685.01 g/mol. Its IUPAC name is methyl (4aS,6aR,6aS,6bR,8aS,10Z,12aR,14bR)-10-[2-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-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,8aS,10Z,12aR,14bR)-10-[2-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-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: 99669199
• Molecular Formula: C38H56N2O5S2
• Molecular Weight: 685.01 g/mol
• Exact Mass: 684.36
• IUPAC Name: methyl (4aS,6aR,6aS,6bR,8aS,10Z,12aR,14bR)-10-[2-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-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: CC[C@H]1SC(=S)N(CC(=O)O/N=C2/CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@]34C)C2(C)C)C1=O
• InChI: InChI=1S/C38H56N2O5S2/c1-10-25-30(42)40(32(46)47-25)22-29(41)45-39-28-14-15-35(6)26(34(28,4)5)13-16-37(8)27(35)12-11-23-24-21-33(2,3)17-19-38(24,31(43)44-9)20-18-36(23,37)7/h11,24-27H,10,12-22H2,1-9H3/b39-28-/t24-,25-,26-,27-,35+,36-,37-,38+/m1/s1
• InChIKey: LDYPACYQOOTLDF-OUEXIAIWSA-N
• XLogP: 8.50
• TPSA: 85.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.01
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aR,6aS,6bR,8aS,10Z,12aR,14bR)-10-[2-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-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,8aS,10Z,12aR,14bR)-10-[2-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-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 99669199) is methyl (4aS,6aR,6aS,6bR,8aS,10Z,12aR,14bR)-10-[2-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-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,8aS,10Z,12aR,14bR)-10-[2-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-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,8aS,10Z,12aR,14bR)-10-[2-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-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 CC[C@H]1SC(=S)N(CC(=O)O/N=C2/CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@]34C)C2(C)C)C1=O.

What is the InChIKey of methyl (4aS,6aR,6aS,6bR,8aS,10Z,12aR,14bR)-10-[2-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-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 LDYPACYQOOTLDF-OUEXIAIWSA-N. The full InChI is InChI=1S/C38H56N2O5S2/c1-10-25-30(42)40(32(46)47-25)22-29(41)45-39-28-14-15-35(6)26(34(28,4)5)13-16-37(8)27(35)12-11-23-24-21-33(2,3)17-19-38(24,31(43)44-9)20-18-36(23,37)7/h11,24-27H,10,12-22H2,1-9H3/b39-28-/t24-,25-,26-,27-,35+,36-,37-,38+/m1/s1.

What are the key properties of methyl (4aS,6aR,6aS,6bR,8aS,10Z,12aR,14bR)-10-[2-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-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,8aS,10Z,12aR,14bR)-10-[2-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-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 685.01 g/mol, XLogP of 8.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4aS,6aR,6aS,6bR,8aS,10Z,12aR,14bR)-10-[2-[(5R)-5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-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 99669199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).