[(Z)-[(1S,4S,5R,8R,13R,14R,16S,17S,18R)-16-bromo-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-ylidene]amino] (2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate

C35H47BrN2O6S — CID 124764831

IUPAC[(Z)-[(1S,4S,5R,8R,13R,14R,16S,17S,18R)-16-bromo-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-ylidene]amino] (2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate
SMILESCC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@@H]3C1)[C@@H](Br)C[C@@H]1[C@@]2(C)CC/C(=N/OC(=O)/C=C3\SC(=O)NC3=O)C(C)(C)[C@@H]2CC[C@]14C
InChIInChI=1S/C35H47BrN2O6S/c1-29(2)12-14-34-15-13-33(7)32(6)11-8-20-30(3,4)24(38-44-25(39)16-19-26(40)37-28(42)45-19)9-10-31(20,5)21(32)17-23(36)35(33,22(34)18-29)43-27(34)41/h16,20-23H,8-15,17-18H2,1-7H3,(H,37,40,42)/b19-16-,38-24-/t20-,21+,22+,23-,31-,32+,33-,34-,35+/m0/s1
InChIKeyLAPUCWPKWZCJAA-LKXOUVKJSA-N
MW703.74 g/mol
LogP7.69
Rot. Bonds2

About [(Z)-[(1S,4S,5R,8R,13R,14R,16S,17S,18R)-16-bromo-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-ylidene]amino] (2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate

[(Z)-[(1S,4S,5R,8R,13R,14R,16S,17S,18R)-16-bromo-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-ylidene]amino] (2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate (PubChem CID 124764831) has the molecular formula C35H47BrN2O6S and a molecular weight of 703.74 g/mol. Its IUPAC name is [(Z)-[(1S,4S,5R,8R,13R,14R,16S,17S,18R)-16-bromo-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-ylidene]amino] (2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate.

Molecular Properties

Compound Name[(Z)-[(1S,4S,5R,8R,13R,14R,16S,17S,18R)-16-bromo-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-ylidene]amino] (2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate
PubChem CID124764831
Molecular FormulaC35H47BrN2O6S
Molecular Weight703.74 g/mol
Exact Mass702.23
IUPAC Name[(Z)-[(1S,4S,5R,8R,13R,14R,16S,17S,18R)-16-bromo-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-ylidene]amino] (2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate
SMILESCC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@@H]3C1)[C@@H](Br)C[C@@H]1[C@@]2(C)CC/C(=N/OC(=O)/C=C3\SC(=O)NC3=O)C(C)(C)[C@@H]2CC[C@]14C
InChIInChI=1S/C35H47BrN2O6S/c1-29(2)12-14-34-15-13-33(7)32(6)11-8-20-30(3,4)24(38-44-25(39)16-19-26(40)37-28(42)45-19)9-10-31(20,5)21(32)17-23(36)35(33,22(34)18-29)43-27(34)41/h16,20-23H,8-15,17-18H2,1-7H3,(H,37,40,42)/b19-16-,38-24-/t20-,21+,22+,23-,31-,32+,33-,34-,35+/m0/s1
InChIKeyLAPUCWPKWZCJAA-LKXOUVKJSA-N
XLogP7.69
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.74
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-[(1S,4S,5R,8R,13R,14R,16S,17S,18R)-16-bromo-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-ylidene]amino] (2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate with MolForge

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Related Compounds

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
(1S,4S,5R,13R,16S,17S)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione triiodide
CID 161238714
(1S,4S,5R,8R,11E,13R,14R,16R,17S,18R)-16-fluoro-4,5,9,9,13,20,20-heptamethyl-11-[[4-(trifluoromethyl)phenyl]methylidene]-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione
CID 155517878
3,5-dihydroxy-6-[(16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
CID 85246318
(1S,4S,5R,8R,11E,13R,14R,16R,17S,18R)-16-fluoro-11-[(5-fluoro-2-methoxy-3-pyridinyl)methylidene]-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione
CID 155552979
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,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
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
(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
(4aS,6aR,6aS,6bR,8aR,10E,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(E)-3-phenylprop-2-enoyl]oxyimino-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 171360721
(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 71573687
6b-hydroxy-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-one
CID 162978165

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(1S,4S,5R,8R,13R,14R,16S,17S,18R)-16-bromo-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-ylidene]amino] (2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate?
The IUPAC name of [(Z)-[(1S,4S,5R,8R,13R,14R,16S,17S,18R)-16-bromo-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-ylidene]amino] (2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate (CID 124764831) is [(Z)-[(1S,4S,5R,8R,13R,14R,16S,17S,18R)-16-bromo-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-ylidene]amino] (2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate.
What is the SMILES notation for [(Z)-[(1S,4S,5R,8R,13R,14R,16S,17S,18R)-16-bromo-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-ylidene]amino] (2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate?
The canonical SMILES for [(Z)-[(1S,4S,5R,8R,13R,14R,16S,17S,18R)-16-bromo-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-ylidene]amino] (2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate is CC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@@H]3C1)[C@@H](Br)C[C@@H]1[C@@]2(C)CC/C(=N/OC(=O)/C=C3\SC(=O)NC3=O)C(C)(C)[C@@H]2CC[C@]14C.
What is the InChIKey of [(Z)-[(1S,4S,5R,8R,13R,14R,16S,17S,18R)-16-bromo-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-ylidene]amino] (2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate?
The InChIKey is LAPUCWPKWZCJAA-LKXOUVKJSA-N. The full InChI is InChI=1S/C35H47BrN2O6S/c1-29(2)12-14-34-15-13-33(7)32(6)11-8-20-30(3,4)24(38-44-25(39)16-19-26(40)37-28(42)45-19)9-10-31(20,5)21(32)17-23(36)35(33,22(34)18-29)43-27(34)41/h16,20-23H,8-15,17-18H2,1-7H3,(H,37,40,42)/b19-16-,38-24-/t20-,21+,22+,23-,31-,32+,33-,34-,35+/m0/s1.
What are the key properties of [(Z)-[(1S,4S,5R,8R,13R,14R,16S,17S,18R)-16-bromo-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-ylidene]amino] (2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate?
[(Z)-[(1S,4S,5R,8R,13R,14R,16S,17S,18R)-16-bromo-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-ylidene]amino] (2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate has a molecular weight of 703.74 g/mol, XLogP of 7.69, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(1S,4S,5R,8R,13R,14R,16S,17S,18R)-16-bromo-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-ylidene]amino] (2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate is sourced from PubChem (CID 124764831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).