(4R,4aS,5aR,12aR)-4-[(3-bromo-2,2-dimethylpropyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H34BrN3O8 — CID 177229475

IUPAC(4R,4aS,5aR,12aR)-4-[(3-bromo-2,2-dimethylpropyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(C)c1cc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@@H](NCC(C)(C)CBr)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)on1
InChIInChI=1S/C30H34BrN3O8/c1-12(2)17-9-19(42-34-17)14-5-6-18(35)21-15(14)7-13-8-16-23(33-11-29(3,4)10-31)25(37)22(28(32)40)27(39)30(16,41)26(38)20(13)24(21)36/h5-6,9,12-13,16,23,33,35-36,39,41H,7-8,10-11H2,1-4H3,(H2,32,40)/t13-,16-,23+,30-/m0/s1
InChIKeyQJWPIKKFCCKSIX-SJQKWKIHSA-N
MW644.52 g/mol
LogP3.19
Rot. Bonds7

About (4R,4aS,5aR,12aR)-4-[(3-bromo-2,2-dimethylpropyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aS,5aR,12aR)-4-[(3-bromo-2,2-dimethylpropyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 177229475) has the molecular formula C30H34BrN3O8 and a molecular weight of 644.52 g/mol. Its IUPAC name is (4R,4aS,5aR,12aR)-4-[(3-bromo-2,2-dimethylpropyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aS,5aR,12aR)-4-[(3-bromo-2,2-dimethylpropyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID177229475
Molecular FormulaC30H34BrN3O8
Molecular Weight644.52 g/mol
Exact Mass643.15
IUPAC Name(4R,4aS,5aR,12aR)-4-[(3-bromo-2,2-dimethylpropyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(C)c1cc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@@H](NCC(C)(C)CBr)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)on1
InChIInChI=1S/C30H34BrN3O8/c1-12(2)17-9-19(42-34-17)14-5-6-18(35)21-15(14)7-13-8-16-23(33-11-29(3,4)10-31)25(37)22(28(32)40)27(39)30(16,41)26(38)20(13)24(21)36/h5-6,9,12-13,16,23,33,35-36,39,41H,7-8,10-11H2,1-4H3,(H2,32,40)/t13-,16-,23+,30-/m0/s1
InChIKeyQJWPIKKFCCKSIX-SJQKWKIHSA-N
XLogP3.19
TPSA196.21 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.52
LogP ≤ 53.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4R,4aS,5aR,12aR)-4-[(3-bromo-2,2-dimethylpropyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

4-[(3,3-difluorocyclobutyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229652
(4Z,12aS)-3,10,11,12a-tetrahydroxy-4-methoxyimino-1,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydrotetracene-2-carboxamide
CID 177229096
(4aS,5aR)-1,10,11,12-tetrahydroxy-3-oxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229387
(4S,4aS,5aR,12aR)-4-(ethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 167335834
(4aS,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229758
(4S,4aS,5aR,12aR)-4-(ethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 167336068
(4R,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-(2-oxaspiro[3.3]heptan-6-ylamino)-3,12-dioxo-7-(4-propan-2-yl-1,3-oxazol-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229680
4-(ethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 152692557
(4R,9S)-8-amino-7,17-dihydroxy-5-methylidene-19-oxo-14-(3-propan-2-yl-1,2-oxazol-5-yl)-3-oxapentacyclo[9.8.0.02,4.04,9.013,18]nonadeca-1,6,13,15,17-pentaene-6-carboxamide
CID 177229724
(4aS,12aR)-7-(3-cyclopropyl-1,2-oxazol-5-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229732
(4R,4aS,5aR,12aR)-4-[[3-(bromomethyl)oxetan-3-yl]methylamino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229572
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-2-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722250

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5aR,12aR)-4-[(3-bromo-2,2-dimethylpropyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4R,4aS,5aR,12aR)-4-[(3-bromo-2,2-dimethylpropyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 177229475) is (4R,4aS,5aR,12aR)-4-[(3-bromo-2,2-dimethylpropyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4R,4aS,5aR,12aR)-4-[(3-bromo-2,2-dimethylpropyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4R,4aS,5aR,12aR)-4-[(3-bromo-2,2-dimethylpropyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)c1cc(-c2ccc(O)c3c2C[C@H]2C[C@H]4[C@@H](NCC(C)(C)CBr)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)on1.
What is the InChIKey of (4R,4aS,5aR,12aR)-4-[(3-bromo-2,2-dimethylpropyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is QJWPIKKFCCKSIX-SJQKWKIHSA-N. The full InChI is InChI=1S/C30H34BrN3O8/c1-12(2)17-9-19(42-34-17)14-5-6-18(35)21-15(14)7-13-8-16-23(33-11-29(3,4)10-31)25(37)22(28(32)40)27(39)30(16,41)26(38)20(13)24(21)36/h5-6,9,12-13,16,23,33,35-36,39,41H,7-8,10-11H2,1-4H3,(H2,32,40)/t13-,16-,23+,30-/m0/s1.
What are the key properties of (4R,4aS,5aR,12aR)-4-[(3-bromo-2,2-dimethylpropyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4R,4aS,5aR,12aR)-4-[(3-bromo-2,2-dimethylpropyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 644.52 g/mol, XLogP of 3.19, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5aR,12aR)-4-[(3-bromo-2,2-dimethylpropyl)amino]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(3-propan-2-yl-1,2-oxazol-5-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 177229475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).