(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-(2-methylpentan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H34N2O7 — CID 58648256

IUPAC(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-(2-methylpentan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCCC(C)(C)NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(N(C)C)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C27H34N2O7/c1-6-9-26(2,3)28-25(35)21-18(31)12-14-10-13-11-15-16(29(4)5)7-8-17(30)20(15)22(32)19(13)23(33)27(14,36)24(21)34/h7-8,13-14,30,32,34,36H,6,9-12H2,1-5H3,(H,28,35)/t13-,14+,27+/m1/s1
InChIKeyWGUYVLHJXXPAHJ-VXKZXEGRSA-N
MW498.58 g/mol
LogP2.70
Rot. Bonds5

About (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-(2-methylpentan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-(2-methylpentan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58648256) has the molecular formula C27H34N2O7 and a molecular weight of 498.58 g/mol. Its IUPAC name is (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-(2-methylpentan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-(2-methylpentan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58648256
Molecular FormulaC27H34N2O7
Molecular Weight498.58 g/mol
Exact Mass498.24
IUPAC Name(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-(2-methylpentan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCCC(C)(C)NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(N(C)C)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C27H34N2O7/c1-6-9-26(2,3)28-25(35)21-18(31)12-14-10-13-11-15-16(29(4)5)7-8-17(30)20(15)22(32)19(13)23(33)27(14,36)24(21)34/h7-8,13-14,30,32,34,36H,6,9-12H2,1-5H3,(H,28,35)/t13-,14+,27+/m1/s1
InChIKeyWGUYVLHJXXPAHJ-VXKZXEGRSA-N
XLogP2.70
TPSA147.40 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-(2-methylpentan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(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-(3,3-dimethylbutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647395
(4aS,11aS,12aR)-3,10-diacetyl-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 122680006
(4aR,11aR,12aS)-10-[3-(dimethylamino)propyl]-3-(3,3-dimethylbutanoyl)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 148898208
7-(acetamidomethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722586
(5aR,12aR)-7-[(Z)-2-chlorohex-1-enyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 88958214
(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
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
3-acetyl-8-amino-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 23580024
methyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate
CID 54723045
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647433

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-(2-methylpentan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-(2-methylpentan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58648256) is (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-(2-methylpentan-2-yl)-3,12-dioxo-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-N-(2-methylpentan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-(2-methylpentan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCCC(C)(C)NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(N(C)C)c4C[C@H]3C[C@H]2CC1=O.
What is the InChIKey of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-(2-methylpentan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is WGUYVLHJXXPAHJ-VXKZXEGRSA-N. The full InChI is InChI=1S/C27H34N2O7/c1-6-9-26(2,3)28-25(35)21-18(31)12-14-10-13-11-15-16(29(4)5)7-8-17(30)20(15)22(32)19(13)23(33)27(14,36)24(21)34/h7-8,13-14,30,32,34,36H,6,9-12H2,1-5H3,(H,28,35)/t13-,14+,27+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-(2-methylpentan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-(2-methylpentan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 498.58 g/mol, XLogP of 2.70, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-N-(2-methylpentan-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58648256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).