(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[[4-(3-nitrosophenyl)-1,3-thiazol-2-yl]amino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

C33H36N4O8S — CID 91358852

IUPAC(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[[4-(3-nitrosophenyl)-1,3-thiazol-2-yl]amino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
SMILESCC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(O)ccc(Nc5nc(-c6cccc(N=O)c6)cs5)c4C[C@]3(C)C[C@]12C
InChIInChI=1S/C33H36N4O8S/c1-14(2)23-26(40)22(29(34)43)27(41)33(44)28(42)24-25(39)21-17(11-31(24,3)13-32(23,33)4)18(8-9-20(21)38)35-30-36-19(12-46-30)15-6-5-7-16(10-15)37-45/h5-10,12,14,22-24,26,28,38,40,42,44H,11,13H2,1-4H3,(H2,34,43)(H,35,36)/t22-,23+,24-,26?,28?,31-,32-,33+/m1/s1
InChIKeyMCWHQYYNYSZRNF-ODJRGNILSA-N
MW648.74 g/mol
LogP3.84
Rot. Bonds6

About (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[[4-(3-nitrosophenyl)-1,3-thiazol-2-yl]amino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide

(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[[4-(3-nitrosophenyl)-1,3-thiazol-2-yl]amino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (PubChem CID 91358852) has the molecular formula C33H36N4O8S and a molecular weight of 648.74 g/mol. Its IUPAC name is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[[4-(3-nitrosophenyl)-1,3-thiazol-2-yl]amino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[[4-(3-nitrosophenyl)-1,3-thiazol-2-yl]amino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
PubChem CID91358852
Molecular FormulaC33H36N4O8S
Molecular Weight648.74 g/mol
Exact Mass648.23
IUPAC Name(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[[4-(3-nitrosophenyl)-1,3-thiazol-2-yl]amino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
SMILESCC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(O)ccc(Nc5nc(-c6cccc(N=O)c6)cs5)c4C[C@]3(C)C[C@]12C
InChIInChI=1S/C33H36N4O8S/c1-14(2)23-26(40)22(29(34)43)27(41)33(44)28(42)24-25(39)21-17(11-31(24,3)13-32(23,33)4)18(8-9-20(21)38)35-30-36-19(12-46-30)15-6-5-7-16(10-15)37-45/h5-10,12,14,22-24,26,28,38,40,42,44H,11,13H2,1-4H3,(H2,34,43)(H,35,36)/t22-,23+,24-,26?,28?,31-,32-,33+/m1/s1
InChIKeyMCWHQYYNYSZRNF-ODJRGNILSA-N
XLogP3.84
TPSA212.50 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.74
LogP ≤ 53.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[[4-(3-nitrosophenyl)-1,3-thiazol-2-yl]amino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide with MolForge

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Related Compounds

(2R,4R,4aR,5aR,11aS,12aR)-9-[(1,3-dioxo-3a,7a-dihydroinden-2-yl)methyl]-7-[(1,3-dioxoinden-2-yl)methyl]-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
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CID 91252450
(4aS,5aR,12aS)-10,12a-dihydroxy-7-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91134400
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(2R,4R,4aS,5R,5aS,6R,11aS,12aR)-6-(1,3-benzodioxol-5-ylmethyl)-3,5,10,12,12a-pentahydroxy-4a,5a-dimethyl-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[[4-(3-nitrosophenyl)-1,3-thiazol-2-yl]amino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The IUPAC name of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[[4-(3-nitrosophenyl)-1,3-thiazol-2-yl]amino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide (CID 91358852) is (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[[4-(3-nitrosophenyl)-1,3-thiazol-2-yl]amino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide.
What is the SMILES notation for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[[4-(3-nitrosophenyl)-1,3-thiazol-2-yl]amino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The canonical SMILES for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[[4-(3-nitrosophenyl)-1,3-thiazol-2-yl]amino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is CC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(O)ccc(Nc5nc(-c6cccc(N=O)c6)cs5)c4C[C@]3(C)C[C@]12C.
What is the InChIKey of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[[4-(3-nitrosophenyl)-1,3-thiazol-2-yl]amino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
The InChIKey is MCWHQYYNYSZRNF-ODJRGNILSA-N. The full InChI is InChI=1S/C33H36N4O8S/c1-14(2)23-26(40)22(29(34)43)27(41)33(44)28(42)24-25(39)21-17(11-31(24,3)13-32(23,33)4)18(8-9-20(21)38)35-30-36-19(12-46-30)15-6-5-7-16(10-15)37-45/h5-10,12,14,22-24,26,28,38,40,42,44H,11,13H2,1-4H3,(H2,34,43)(H,35,36)/t22-,23+,24-,26?,28?,31-,32-,33+/m1/s1.
What are the key properties of (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[[4-(3-nitrosophenyl)-1,3-thiazol-2-yl]amino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide?
(2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[[4-(3-nitrosophenyl)-1,3-thiazol-2-yl]amino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide has a molecular weight of 648.74 g/mol, XLogP of 3.84, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,4aR,5aR,11aS,12aR)-3,10,12,12a-tetrahydroxy-4a,5a-dimethyl-7-[[4-(3-nitrosophenyl)-1,3-thiazol-2-yl]amino]-1,11-dioxo-4-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-2-carboxamide is sourced from PubChem (CID 91358852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).