(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,6,6-trimethyl-4-oxoheptan-3-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C31H41N3O8 — CID 159012008

IUPAC(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,6,6-trimethyl-4-oxoheptan-3-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(C)C(Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2)C(=O)CC(C)(C)C
InChIInChI=1S/C31H41N3O8/c1-13(2)24(20(36)12-30(3,4)5)33-17-11-18(34(6)7)16-9-14-8-15-10-19(35)23(29(32)41)28(40)31(15,42)27(39)21(14)26(38)22(16)25(17)37/h11,13-15,24,33,37-38,40,42H,8-10,12H2,1-7H3,(H2,32,41)/t14-,15+,24?,31+/m1/s1
InChIKeyFYFJUUWBQPCXRH-MRBVGTTOSA-N
MW583.68 g/mol
LogP2.93
Rot. Bonds7

About (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,6,6-trimethyl-4-oxoheptan-3-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,6,6-trimethyl-4-oxoheptan-3-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 159012008) has the molecular formula C31H41N3O8 and a molecular weight of 583.68 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,6,6-trimethyl-4-oxoheptan-3-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,6,6-trimethyl-4-oxoheptan-3-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID159012008
Molecular FormulaC31H41N3O8
Molecular Weight583.68 g/mol
Exact Mass583.29
IUPAC Name(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,6,6-trimethyl-4-oxoheptan-3-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(C)C(Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2)C(=O)CC(C)(C)C
InChIInChI=1S/C31H41N3O8/c1-13(2)24(20(36)12-30(3,4)5)33-17-11-18(34(6)7)16-9-14-8-15-10-19(35)23(29(32)41)28(40)31(15,42)27(39)21(14)26(38)22(16)25(17)37/h11,13-15,24,33,37-38,40,42H,8-10,12H2,1-7H3,(H2,32,41)/t14-,15+,24?,31+/m1/s1
InChIKeyFYFJUUWBQPCXRH-MRBVGTTOSA-N
XLogP2.93
TPSA190.49 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.68
LogP ≤ 52.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,6,6-trimethyl-4-oxoheptan-3-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

ethyl N-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
CID 54720879
7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(3-oxo-3-phenylpropyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722649
(12aR)-7-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 166139510
(4aS,5aR,12aR)-9-N-tert-butyl-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2,9-dicarboxamide
CID 54740270
(4aS,5aR,12aR)-7-(dimethylamino)-9-[(1-fluoropropan-2-ylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648015
(4aS,12aR)-9-acetyl-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 70909570
(12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-(phenylcarbamoylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 138512096
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-propanoyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54740274
methyl (5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracene-2-carboxylate
CID 54741947
9-(acetamidomethyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722900
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-prop-1-ynyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647366
2-[(10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-oxoacetic acid
CID 118554326

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,6,6-trimethyl-4-oxoheptan-3-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,6,6-trimethyl-4-oxoheptan-3-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 159012008) is (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,6,6-trimethyl-4-oxoheptan-3-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,6,6-trimethyl-4-oxoheptan-3-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,6,6-trimethyl-4-oxoheptan-3-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(C)C(Nc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3C[C@@H]1C2)C(=O)CC(C)(C)C.
What is the InChIKey of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,6,6-trimethyl-4-oxoheptan-3-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is FYFJUUWBQPCXRH-MRBVGTTOSA-N. The full InChI is InChI=1S/C31H41N3O8/c1-13(2)24(20(36)12-30(3,4)5)33-17-11-18(34(6)7)16-9-14-8-15-10-19(35)23(29(32)41)28(40)31(15,42)27(39)21(14)26(38)22(16)25(17)37/h11,13-15,24,33,37-38,40,42H,8-10,12H2,1-7H3,(H2,32,41)/t14-,15+,24?,31+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,6,6-trimethyl-4-oxoheptan-3-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,6,6-trimethyl-4-oxoheptan-3-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 583.68 g/mol, XLogP of 2.93, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2,6,6-trimethyl-4-oxoheptan-3-yl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 159012008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).