4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrochloride

C29H39Cl2N3O13 — CID 54676651

IUPAC4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrochloride
SMILESCN(C)C1C(=O)C(C(=O)NCNC2C(O)OC(CO)C(O)C2O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12.Cl.Cl
InChIInChI=1S/C29H37N3O13.2ClH/c1-28(43)10-5-4-6-13(34)15(10)21(36)16-11(28)7-12-19(32(2)3)22(37)17(25(40)29(12,44)24(16)39)26(41)31-9-30-18-23(38)20(35)14(8-33)45-27(18)42;;/h4-6,11-12,14,18-20,23,27,30,33-36,38,40,42-44H,7-9H2,1-3H3,(H,31,41);2*1H
InChIKeyPWVPZTMRDPMCBI-UHFFFAOYSA-N
MW708.55 g/mol
LogP-2.55
Rot. Bonds6

About 4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrochloride

4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrochloride (PubChem CID 54676651) has the molecular formula C29H39Cl2N3O13 and a molecular weight of 708.55 g/mol. Its IUPAC name is 4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrochloride
PubChem CID54676651
Molecular FormulaC29H39Cl2N3O13
Molecular Weight708.55 g/mol
Exact Mass707.19
IUPAC Name4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrochloride
SMILESCN(C)C1C(=O)C(C(=O)NCNC2C(O)OC(CO)C(O)C2O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12.Cl.Cl
InChIInChI=1S/C29H37N3O13.2ClH/c1-28(43)10-5-4-6-13(34)15(10)21(36)16-11(28)7-12-19(32(2)3)22(37)17(25(40)29(12,44)24(16)39)26(41)31-9-30-18-23(38)20(35)14(8-33)45-27(18)42;;/h4-6,11-12,14,18-20,23,27,30,33-36,38,40,42-44H,7-9H2,1-3H3,(H,31,41);2*1H
InChIKeyPWVPZTMRDPMCBI-UHFFFAOYSA-N
XLogP-2.55
TPSA269.81 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.55
LogP ≤ 5-2.55
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrochloride with MolForge

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Related Compounds

4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54676652
4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-[[[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 54707714
(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
2-[[[(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]heptanoic acid
CID 163870551
2-[[[(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-3-hydroxybutanoic acid;methanesulfonic acid
CID 54691824
4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;hydrochloride
CID 54686181
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
(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
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
(4R,4aR,6R,12aS)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 133126389
sodium 2-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-4-methylsulfinylbutanoate
CID 54692942
(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

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrochloride?
The IUPAC name of 4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrochloride (CID 54676651) is 4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrochloride.
What is the SMILES notation for 4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrochloride?
The canonical SMILES for 4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrochloride is CN(C)C1C(=O)C(C(=O)NCNC2C(O)OC(CO)C(O)C2O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12.Cl.Cl.
What is the InChIKey of 4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrochloride?
The InChIKey is PWVPZTMRDPMCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O13.2ClH/c1-28(43)10-5-4-6-13(34)15(10)21(36)16-11(28)7-12-19(32(2)3)22(37)17(25(40)29(12,44)24(16)39)26(41)31-9-30-18-23(38)20(35)14(8-33)45-27(18)42;;/h4-6,11-12,14,18-20,23,27,30,33-36,38,40,42-44H,7-9H2,1-3H3,(H,31,41);2*1H.
What are the key properties of 4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrochloride?
4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrochloride has a molecular weight of 708.55 g/mol, XLogP of -2.55, 6 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-N-[[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;dihydrochloride is sourced from PubChem (CID 54676651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).