(4aS,5aR,12aR)-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H36N2O8 — CID 172950262

IUPAC(4aS,5aR,12aR)-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCO/N=C(\C)c1cc(CCCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C29H36N2O8/c1-13(31-39-5)17-10-14(7-6-8-28(2,3)4)23(33)21-18(17)11-15-9-16-12-19(32)22(27(30)37)26(36)29(16,38)25(35)20(15)24(21)34/h10,15-16,33-34,36,38H,6-9,11-12H2,1-5H3,(H2,30,37)/b31-13+/t15-,16+,29+/m1/s1
InChIKeyWMULCLKVKYFWMQ-UZNKWMIQSA-N
MW540.61 g/mol
LogP3.16
Rot. Bonds6

About (4aS,5aR,12aR)-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 172950262) has the molecular formula C29H36N2O8 and a molecular weight of 540.61 g/mol. Its IUPAC name is (4aS,5aR,12aR)-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID172950262
Molecular FormulaC29H36N2O8
Molecular Weight540.61 g/mol
Exact Mass540.25
IUPAC Name(4aS,5aR,12aR)-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCO/N=C(\C)c1cc(CCCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C29H36N2O8/c1-13(31-39-5)17-10-14(7-6-8-28(2,3)4)23(33)21-18(17)11-15-9-16-12-19(32)22(27(30)37)26(36)29(16,38)25(35)20(15)24(21)34/h10,15-16,33-34,36,38H,6-9,11-12H2,1-5H3,(H2,30,37)/b31-13+/t15-,16+,29+/m1/s1
InChIKeyWMULCLKVKYFWMQ-UZNKWMIQSA-N
XLogP3.16
TPSA179.74 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 53.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4aS,5aR,12aR)-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4aS,5aR,12aR)-7-acetyl-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 153219197
(4aS,12aR)-9-[3-(tert-butylamino)propyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 130468059
(4aS,5aR,12aR)-9-(aminomethyl)-7-butyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54712477
(4aS,5aR,12aR)-7-(3,3-dimethylbutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647395
7-ethyl-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722790
2-methoxyethyl 3-[(5aR,6aS,10aR)-9-carbamoyl-4-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate
CID 160712796
9-(acetamidomethyl)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722901
(4aS,5aR,12aR)-9-(4,4-difluorobutyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 158908312
(4aS,5aR,12aR)-9-amino-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648350
7-(aminomethyl)-1,10,11,12a-tetrahydroxy-9-(methylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722602
9-(acetamidomethyl)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722900
(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

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 172950262) is (4aS,5aR,12aR)-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aS,5aR,12aR)-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CO/N=C(\C)c1cc(CCCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4aS,5aR,12aR)-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is WMULCLKVKYFWMQ-UZNKWMIQSA-N. The full InChI is InChI=1S/C29H36N2O8/c1-13(31-39-5)17-10-14(7-6-8-28(2,3)4)23(33)21-18(17)11-15-9-16-12-19(32)22(27(30)37)26(36)29(16,38)25(35)20(15)24(21)34/h10,15-16,33-34,36,38H,6-9,11-12H2,1-5H3,(H2,30,37)/b31-13+/t15-,16+,29+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 540.61 g/mol, XLogP of 3.16, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-9-(4,4-dimethylpentyl)-1,10,11,12a-tetrahydroxy-7-[(E)-N-methoxy-C-methylcarbonimidoyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 172950262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).