(4aR,5S,5aR,6R,12aR)-7-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C38H46N4O11 — CID 140505562

IUPAC(4aR,5S,5aR,6R,12aR)-7-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCCCOc1cc(N2CCOCC2)c(OCCCC)cc1/N=N/c1ccc(O)c2c1[C@H](C)[C@@H]1C(=C2O)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)C[C@@H]2[C@H]1O
InChIInChI=1S/C38H46N4O11/c1-4-6-12-52-26-18-23(42-10-14-51-15-11-42)27(53-13-7-5-2)17-22(26)41-40-21-8-9-24(43)30-28(21)19(3)29-32(34(30)46)36(48)38(50)20(33(29)45)16-25(44)31(35(38)47)37(39)49/h8-9,17-20,29,33,43,45-47,50H,4-7,10-16H2,1-3H3,(H2,39,49)/b41-40+/t19-,20+,29+,33+,38+/m0/s1
InChIKeyMNNYOQHVXJOEKP-WMNYJKIISA-N
MW734.80 g/mol
LogP4.57
Rot. Bonds12

About (4aR,5S,5aR,6R,12aR)-7-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5S,5aR,6R,12aR)-7-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 140505562) has the molecular formula C38H46N4O11 and a molecular weight of 734.80 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aR)-7-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aR,6R,12aR)-7-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID140505562
Molecular FormulaC38H46N4O11
Molecular Weight734.80 g/mol
Exact Mass734.32
IUPAC Name(4aR,5S,5aR,6R,12aR)-7-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCCCOc1cc(N2CCOCC2)c(OCCCC)cc1/N=N/c1ccc(O)c2c1[C@H](C)[C@@H]1C(=C2O)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)C[C@@H]2[C@H]1O
InChIInChI=1S/C38H46N4O11/c1-4-6-12-52-26-18-23(42-10-14-51-15-11-42)27(53-13-7-5-2)17-22(26)41-40-21-8-9-24(43)30-28(21)19(3)29-32(34(30)46)36(48)38(50)20(33(29)45)16-25(44)31(35(38)47)37(39)49/h8-9,17-20,29,33,43,45-47,50H,4-7,10-16H2,1-3H3,(H2,39,49)/b41-40+/t19-,20+,29+,33+,38+/m0/s1
InChIKeyMNNYOQHVXJOEKP-WMNYJKIISA-N
XLogP4.57
TPSA234.03 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.80
LogP ≤ 54.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4aR,5S,5aR,6R,12aR)-7-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(4aR,5S,5aR,12aR)-7-[2-(2,5-dibutoxy-4-morpholin-4-ylphenyl)hydrazinyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118016120
[(6aR,10aR,11S,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]imino-oxoazanium
CID 161139930
(4aR,5R,5aR,6S,12aR)-7-azido-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54715693
(4aR,5S,5aR,6R,12aR)-7-amino-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647415
(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-7-(2-oxopropyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648130
(6aR,10aR,11R,11aR,12R)-8-carbamoyl-4,5,6a,7,11-pentahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-diazonium
CID 54713714
(4aR,5S,5aR,6R,12aR)-7-ethenyl-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648178
1,5,10,11,12a-pentahydroxy-6-methyl-7-(4-methyl-2-oxopentyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722346
butyl (E)-3-[(6aR,10aR,11S,11aS,12R)-8-carbamoyl-11-formyl-4,5,6a,7-tetrahydroxy-12-methyl-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-1-yl]prop-2-enoate
CID 58648226
(4aR,5R,5aR,6R,12aR)-9-azido-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54696320
(4aR,5S,5aR,6R,12aR)-9-amino-1,5,10,11,12a-pentahydroxy-6,8-dimethyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118015101
(4aR,5R,5aR,6R,12aR)-9-azido-7-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54703920

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,6R,12aR)-7-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aR,6R,12aR)-7-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 140505562) is (4aR,5S,5aR,6R,12aR)-7-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aR,5S,5aR,6R,12aR)-7-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aR,6R,12aR)-7-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCCCOc1cc(N2CCOCC2)c(OCCCC)cc1/N=N/c1ccc(O)c2c1[C@H](C)[C@@H]1C(=C2O)C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)C[C@@H]2[C@H]1O.
What is the InChIKey of (4aR,5S,5aR,6R,12aR)-7-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is MNNYOQHVXJOEKP-WMNYJKIISA-N. The full InChI is InChI=1S/C38H46N4O11/c1-4-6-12-52-26-18-23(42-10-14-51-15-11-42)27(53-13-7-5-2)17-22(26)41-40-21-8-9-24(43)30-28(21)19(3)29-32(34(30)46)36(48)38(50)20(33(29)45)16-25(44)31(35(38)47)37(39)49/h8-9,17-20,29,33,43,45-47,50H,4-7,10-16H2,1-3H3,(H2,39,49)/b41-40+/t19-,20+,29+,33+,38+/m0/s1.
What are the key properties of (4aR,5S,5aR,6R,12aR)-7-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aR,5S,5aR,6R,12aR)-7-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 734.80 g/mol, XLogP of 4.57, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aR,6R,12aR)-7-[(2,5-dibutoxy-4-morpholin-4-ylphenyl)diazenyl]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 140505562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).