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

C29H37N3O13 — CID 54707714

IUPAC4-(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
SMILESCN(C)C1C(=O)C(C(=O)NCN[C@H]2[C@H](O)[C@@H](O)[C@H](CO)O[C@H]2O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12
InChIInChI=1S/C29H37N3O13/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)/t11?,12?,14-,18-,19?,20-,23-,27+,28?,29?/m0/s1
InChIKeyRTXXZBOFRSQDMC-JMOVNEIPSA-N
MW635.62 g/mol
LogP-3.39
Rot. Bonds6

About 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

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 (PubChem CID 54707714) has the molecular formula C29H37N3O13 and a molecular weight of 635.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID54707714
Molecular FormulaC29H37N3O13
Molecular Weight635.62 g/mol
Exact Mass635.23
IUPAC Name4-(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
SMILESCN(C)C1C(=O)C(C(=O)NCN[C@H]2[C@H](O)[C@@H](O)[C@H](CO)O[C@H]2O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12
InChIInChI=1S/C29H37N3O13/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)/t11?,12?,14-,18-,19?,20-,23-,27+,28?,29?/m0/s1
InChIKeyRTXXZBOFRSQDMC-JMOVNEIPSA-N
XLogP-3.39
TPSA269.81 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500635.62
LogP ≤ 5-3.39
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-[[[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C1C(=O)C(C(=O)NCN[C@H]2[C@H](O)[C@@H](O)[C@H](CO)O[C@H]2O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12.
What is the InChIKey of 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?
The InChIKey is RTXXZBOFRSQDMC-JMOVNEIPSA-N. The full InChI is InChI=1S/C29H37N3O13/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)/t11?,12?,14-,18-,19?,20-,23-,27+,28?,29?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 635.62 g/mol, XLogP of -3.39, 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-[[[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]methyl]-4,4a,5,5a-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 54707714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).