(4S,4aS,5aS,12aR)-N-[[4-(dihydroxyamino)oxypiperidin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

C28H36N4O11 — CID 67976456

IUPAC(4S,4aS,5aS,12aR)-N-[[4-(dihydroxyamino)oxypiperidin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(=O)NCN2CCC(ON(O)O)CC2)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)[C@H]3C[C@@H]12
InChIInChI=1S/C28H36N4O11/c1-27(39)14-5-4-6-17(33)18(14)22(34)19-15(27)11-16-21(30(2)3)23(35)20(25(37)28(16,40)24(19)36)26(38)29-12-31-9-7-13(8-10-31)43-32(41)42/h4-6,13,15-16,21,33-34,37,39-42H,7-12H2,1-3H3,(H,29,38)/t15-,16-,21-,27?,28-/m0/s1
InChIKeyVLVUAFSXNYJCTD-NVAVKTFKSA-N
MW604.61 g/mol
LogP-0.31
Rot. Bonds6

About (4S,4aS,5aS,12aR)-N-[[4-(dihydroxyamino)oxypiperidin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

(4S,4aS,5aS,12aR)-N-[[4-(dihydroxyamino)oxypiperidin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (PubChem CID 67976456) has the molecular formula C28H36N4O11 and a molecular weight of 604.61 g/mol. Its IUPAC name is (4S,4aS,5aS,12aR)-N-[[4-(dihydroxyamino)oxypiperidin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aS,12aR)-N-[[4-(dihydroxyamino)oxypiperidin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
PubChem CID67976456
Molecular FormulaC28H36N4O11
Molecular Weight604.61 g/mol
Exact Mass604.24
IUPAC Name(4S,4aS,5aS,12aR)-N-[[4-(dihydroxyamino)oxypiperidin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(=O)NCN2CCC(ON(O)O)CC2)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)[C@H]3C[C@@H]12
InChIInChI=1S/C28H36N4O11/c1-27(39)14-5-4-6-17(33)18(14)22(34)19-15(27)11-16-21(30(2)3)23(35)20(25(37)28(16,40)24(19)36)26(38)29-12-31-9-7-13(8-10-31)43-32(41)42/h4-6,13,15-16,21,33-34,37,39-42H,7-12H2,1-3H3,(H,29,38)/t15-,16-,21-,27?,28-/m0/s1
InChIKeyVLVUAFSXNYJCTD-NVAVKTFKSA-N
XLogP-0.31
TPSA223.80 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.61
LogP ≤ 5-0.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aS,12aR)-N-[[4-(dihydroxyamino)oxypiperidin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-N-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydron
CID 71668273
1-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl]piperidine-3-carboxylic acid
CID 54688708
(4R,4aR,5aR,6R,12aS)-N-[[4-[N-(diaminomethylidene)carbamimidoyl]piperazin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydron;dichloride
CID 67108347
(4S,4aS,5aS,6S,12aS)-N-[bis(2-chloroethyl)aminomethyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 98511893
[1-[3-[(4S,4aS,5aS,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen-2-yl]-3-oxopropyl]piperidin-4-yl] nitrate
CID 126574826
4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride
CID 54686181
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;methanol
CID 174441772
3-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]phthalic acid
CID 54707950
(6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;phosphoric acid
CID 146156964
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;silicic acid;hydrochloride
CID 175306445
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;iodomethane
CID 69257284
magnesium;(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydride;dihydrochloride
CID 173408581

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,12aR)-N-[[4-(dihydroxyamino)oxypiperidin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aS,12aR)-N-[[4-(dihydroxyamino)oxypiperidin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide (CID 67976456) is (4S,4aS,5aS,12aR)-N-[[4-(dihydroxyamino)oxypiperidin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aS,12aR)-N-[[4-(dihydroxyamino)oxypiperidin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aS,12aR)-N-[[4-(dihydroxyamino)oxypiperidin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(=O)NCN2CCC(ON(O)O)CC2)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aS,12aR)-N-[[4-(dihydroxyamino)oxypiperidin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
The InChIKey is VLVUAFSXNYJCTD-NVAVKTFKSA-N. The full InChI is InChI=1S/C28H36N4O11/c1-27(39)14-5-4-6-17(33)18(14)22(34)19-15(27)11-16-21(30(2)3)23(35)20(25(37)28(16,40)24(19)36)26(38)29-12-31-9-7-13(8-10-31)43-32(41)42/h4-6,13,15-16,21,33-34,37,39-42H,7-12H2,1-3H3,(H,29,38)/t15-,16-,21-,27?,28-/m0/s1.
What are the key properties of (4S,4aS,5aS,12aR)-N-[[4-(dihydroxyamino)oxypiperidin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide?
(4S,4aS,5aS,12aR)-N-[[4-(dihydroxyamino)oxypiperidin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide has a molecular weight of 604.61 g/mol, XLogP of -0.31, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aS,12aR)-N-[[4-(dihydroxyamino)oxypiperidin-1-yl]methyl]-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 67976456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).