methyl (4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bR)-10-[3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxyimino]-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

C46H63N3O5S2 — CID 99669930

IUPACmethyl (4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bR)-10-[3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxyimino]-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
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@@]4(C)CC/C(=N/OC(=O)CCN5C(=O)/C(=C/c6ccc(N(C)C)cc6)SC5=S)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C46H63N3O5S2/c1-41(2)22-24-46(39(52)53-10)25-23-44(6)31(32(46)28-41)15-16-35-43(5)20-18-36(42(3,4)34(43)17-21-45(35,44)7)47-54-37(50)19-26-49-38(51)33(56-40(49)55)27-29-11-13-30(14-12-29)48(8)9/h11-15,27,32,34-35H,16-26,28H2,1-10H3/b33-27-,47-36-/t32-,34+,35-,43+,44-,45-,46+/m1/s1
InChIKeyRFWBWBGGGXUCOE-BNICUBSJSA-N
MW802.16 g/mol
LogP10.22
Rot. Bonds7

About methyl (4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bR)-10-[3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxyimino]-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,14bR)-10-[3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxyimino]-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 99669930) has the molecular formula C46H63N3O5S2 and a molecular weight of 802.16 g/mol. Its IUPAC name is methyl (4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bR)-10-[3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxyimino]-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 Namemethyl (4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bR)-10-[3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxyimino]-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 CID99669930
Molecular FormulaC46H63N3O5S2
Molecular Weight802.16 g/mol
Exact Mass801.42
IUPAC Namemethyl (4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bR)-10-[3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxyimino]-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
SMILESCOC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@@]4(C)CC/C(=N/OC(=O)CCN5C(=O)/C(=C/c6ccc(N(C)C)cc6)SC5=S)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIInChI=1S/C46H63N3O5S2/c1-41(2)22-24-46(39(52)53-10)25-23-44(6)31(32(46)28-41)15-16-35-43(5)20-18-36(42(3,4)34(43)17-21-45(35,44)7)47-54-37(50)19-26-49-38(51)33(56-40(49)55)27-29-11-13-30(14-12-29)48(8)9/h11-15,27,32,34-35H,16-26,28H2,1-10H3/b33-27-,47-36-/t32-,34+,35-,43+,44-,45-,46+/m1/s1
InChIKeyRFWBWBGGGXUCOE-BNICUBSJSA-N
XLogP10.22
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.16
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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'}

Analyze methyl (4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bR)-10-[3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxyimino]-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 with MolForge

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Related Compounds

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
methyl (4aS,6aS,6bR,10E,12aR)-10-[(2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)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 43842600
(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
methyl (3aS,5aR,5bS,7aS,11aS,13aR,13bR)-5a,5b,10,10,13b-pentamethyl-3-oxo-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate
CID 10598538
methyl (4aS,6aR,6aR,6bR,12aR)-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 10576857
methyl (3E,5aR,5bS,7aS,11aS,13aR,13bR)-3-hydroxyimino-5a,5b,10,10,13b-pentamethyl-2,3a,4,5,6,7,8,9,11,11a,13,13a-dodecahydro-1H-cyclopenta[a]chrysene-7a-carboxylate
CID 10972241
methyl (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 71078945
methyl (4aS,6aS,6aR,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 162953517
3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 1416320
methyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-11-(3-pyrrolidin-1-ylpropylcarbamoyl)-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
CID 78121080
methyl (4aS,6aS,6bR,10R,11R,12aR)-10,11-diacetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 24739979
methyl (1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-19-oxa-18,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17,20-triene-5-carboxylate
CID 131879241

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bR)-10-[3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxyimino]-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,14bR)-10-[3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxyimino]-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 99669930) is methyl (4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bR)-10-[3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxyimino]-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,14bR)-10-[3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxyimino]-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,14bR)-10-[3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxyimino]-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)CCN5C(=O)/C(=C/c6ccc(N(C)C)cc6)SC5=S)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,14bR)-10-[3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxyimino]-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 RFWBWBGGGXUCOE-BNICUBSJSA-N. The full InChI is InChI=1S/C46H63N3O5S2/c1-41(2)22-24-46(39(52)53-10)25-23-44(6)31(32(46)28-41)15-16-35-43(5)20-18-36(42(3,4)34(43)17-21-45(35,44)7)47-54-37(50)19-26-49-38(51)33(56-40(49)55)27-29-11-13-30(14-12-29)48(8)9/h11-15,27,32,34-35H,16-26,28H2,1-10H3/b33-27-,47-36-/t32-,34+,35-,43+,44-,45-,46+/m1/s1.
What are the key properties of methyl (4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bR)-10-[3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxyimino]-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,14bR)-10-[3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxyimino]-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 802.16 g/mol, XLogP of 10.22, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,6aR,6aS,6bR,8aR,10Z,12aR,14bR)-10-[3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxyimino]-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 99669930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).