methyl (4aS,6aS,6aS,6bR,8aS,10Z,12aR,14bR)-10-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-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

C44H58N2O6S2 — CID 99669917

About methyl (4aS,6aS,6aS,6bR,8aS,10Z,12aR,14bR)-10-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-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,6aS,6aS,6bR,8aS,10Z,12aR,14bR)-10-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-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 99669917) has the molecular formula C44H58N2O6S2 and a molecular weight of 775.09 g/mol. Its IUPAC name is methyl (4aS,6aS,6aS,6bR,8aS,10Z,12aR,14bR)-10-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-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,6aS,6aS,6bR,8aS,10Z,12aR,14bR)-10-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-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: 99669917
• Molecular Formula: C44H58N2O6S2
• Molecular Weight: 775.09 g/mol
• Exact Mass: 774.37
• IUPAC Name: methyl (4aS,6aS,6aS,6bR,8aS,10Z,12aR,14bR)-10-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-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: COC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@H]3[C@@]4(C)CC/C(=N/OC(=O)CN5C(=O)/C(=C/c6ccc(OC)cc6)SC5=S)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C44H58N2O6S2/c1-39(2)20-22-44(37(49)51-9)23-21-42(6)29(30(44)25-39)14-15-33-41(5)18-17-34(40(3,4)32(41)16-19-43(33,42)7)45-52-35(47)26-46-36(48)31(54-38(46)53)24-27-10-12-28(50-8)13-11-27/h10-14,24,30,32-33H,15-23,25-26H2,1-9H3/b31-24-,45-34-/t30-,32-,33+,41+,42-,43-,44+/m1/s1
• InChIKey: PRWYZRQIHDNIFM-FMWFFDSHSA-N
• XLogP: 9.77
• TPSA: 94.50 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.09
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aS,6aS,6bR,8aS,10Z,12aR,14bR)-10-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-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,6aS,6aS,6bR,8aS,10Z,12aR,14bR)-10-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-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 99669917) is methyl (4aS,6aS,6aS,6bR,8aS,10Z,12aR,14bR)-10-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-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,6aS,6aS,6bR,8aS,10Z,12aR,14bR)-10-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-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,6aS,6aS,6bR,8aS,10Z,12aR,14bR)-10-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-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 COC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@H]3[C@@]4(C)CC/C(=N/OC(=O)CN5C(=O)/C(=C/c6ccc(OC)cc6)SC5=S)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of methyl (4aS,6aS,6aS,6bR,8aS,10Z,12aR,14bR)-10-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-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 PRWYZRQIHDNIFM-FMWFFDSHSA-N. The full InChI is InChI=1S/C44H58N2O6S2/c1-39(2)20-22-44(37(49)51-9)23-21-42(6)29(30(44)25-39)14-15-33-41(5)18-17-34(40(3,4)32(41)16-19-43(33,42)7)45-52-35(47)26-46-36(48)31(54-38(46)53)24-27-10-12-28(50-8)13-11-27/h10-14,24,30,32-33H,15-23,25-26H2,1-9H3/b31-24-,45-34-/t30-,32-,33+,41+,42-,43-,44+/m1/s1.

What are the key properties of methyl (4aS,6aS,6aS,6bR,8aS,10Z,12aR,14bR)-10-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-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,6aS,6aS,6bR,8aS,10Z,12aR,14bR)-10-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-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 775.09 g/mol, XLogP of 9.77, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4aS,6aS,6aS,6bR,8aS,10Z,12aR,14bR)-10-[2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-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 99669917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).