N'-[(5R,6R,10aS)-9-carbamoyl-1,6,10-trihydroxy-11-methoxy-5,10a-dimethyl-8,12-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide;ethane

C36H43N3O11 — CID 164863003

IUPACN'-[(5R,6R,10aS)-9-carbamoyl-1,6,10-trihydroxy-11-methoxy-5,10a-dimethyl-8,12-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide;ethane
SMILESCC.COC1=C2C(=O)c3c(ccc(NC(=O)CCC(=O)NCCc4ccc(O)c(O)c4)c3O)[C@H](C)C2[C@H](O)C2CC(=O)C(C(N)=O)=C(O)[C@@]12C
InChIInChI=1S/C34H37N3O11.C2H6/c1-14-16-5-6-18(37-23(42)9-8-22(41)36-11-10-15-4-7-19(38)20(39)12-15)29(44)25(16)30(45)27-24(14)28(43)17-13-21(40)26(33(35)47)31(46)34(17,2)32(27)48-3;1-2/h4-7,12,14,17,24,28,38-39,43-44,46H,8-11,13H2,1-3H3,(H2,35,47)(H,36,41)(H,37,42);1-2H3/t14-,17?,24?,28+,34-;/m0./s1
InChIKeyGFJWGYAVUXIHQH-WQMGSZSTSA-N
MW693.75 g/mol
LogP2.99
Rot. Bonds9

About N'-[(5R,6R,10aS)-9-carbamoyl-1,6,10-trihydroxy-11-methoxy-5,10a-dimethyl-8,12-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide;ethane

N'-[(5R,6R,10aS)-9-carbamoyl-1,6,10-trihydroxy-11-methoxy-5,10a-dimethyl-8,12-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide;ethane (PubChem CID 164863003) has the molecular formula C36H43N3O11 and a molecular weight of 693.75 g/mol. Its IUPAC name is N'-[(5R,6R,10aS)-9-carbamoyl-1,6,10-trihydroxy-11-methoxy-5,10a-dimethyl-8,12-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide;ethane.

Molecular Properties

Compound NameN'-[(5R,6R,10aS)-9-carbamoyl-1,6,10-trihydroxy-11-methoxy-5,10a-dimethyl-8,12-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide;ethane
PubChem CID164863003
Molecular FormulaC36H43N3O11
Molecular Weight693.75 g/mol
Exact Mass693.29
IUPAC NameN'-[(5R,6R,10aS)-9-carbamoyl-1,6,10-trihydroxy-11-methoxy-5,10a-dimethyl-8,12-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide;ethane
SMILESCC.COC1=C2C(=O)c3c(ccc(NC(=O)CCC(=O)NCCc4ccc(O)c(O)c4)c3O)[C@H](C)C2[C@H](O)C2CC(=O)C(C(N)=O)=C(O)[C@@]12C
InChIInChI=1S/C34H37N3O11.C2H6/c1-14-16-5-6-18(37-23(42)9-8-22(41)36-11-10-15-4-7-19(38)20(39)12-15)29(44)25(16)30(45)27-24(14)28(43)17-13-21(40)26(33(35)47)31(46)34(17,2)32(27)48-3;1-2/h4-7,12,14,17,24,28,38-39,43-44,46H,8-11,13H2,1-3H3,(H2,35,47)(H,36,41)(H,37,42);1-2H3/t14-,17?,24?,28+,34-;/m0./s1
InChIKeyGFJWGYAVUXIHQH-WQMGSZSTSA-N
XLogP2.99
TPSA245.81 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.75
LogP ≤ 52.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze N'-[(5R,6R,10aS)-9-carbamoyl-1,6,10-trihydroxy-11-methoxy-5,10a-dimethyl-8,12-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide;ethane with MolForge

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Related Compounds

N'-[(5R,6S,10aR)-9-carbamoyl-1,6,8,10a,12-pentahydroxy-10-imino-5-methyl-11-oxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide
CID 164862993
N'-[(5R,6S,10aR)-9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]butanediamide
CID 170003273
(4aR,5S,5aR,6S,12aR)-9-(hexadecanoylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54678044
methyl (E)-3-(9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl)prop-2-enoate
CID 54723038
N-[2-(3,4-dihydroxyphenyl)ethyl]-3-methoxypropanamide
CID 90161790
(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,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
[4-(9-carbamoyl-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl)-4-methylpentyl] acetate
CID 54722393
[4-[[2-[[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]amino]-4-oxobutyl]-tris(4-methoxyphenyl)phosphanium
CID 146520602
(4aR,5S,5aR,6R,12aR)-9-(4-ethenylphenyl)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648444
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
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54705038

Frequently Asked Questions

What is the IUPAC name of N'-[(5R,6R,10aS)-9-carbamoyl-1,6,10-trihydroxy-11-methoxy-5,10a-dimethyl-8,12-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide;ethane?
The IUPAC name of N'-[(5R,6R,10aS)-9-carbamoyl-1,6,10-trihydroxy-11-methoxy-5,10a-dimethyl-8,12-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide;ethane (CID 164863003) is N'-[(5R,6R,10aS)-9-carbamoyl-1,6,10-trihydroxy-11-methoxy-5,10a-dimethyl-8,12-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide;ethane.
What is the SMILES notation for N'-[(5R,6R,10aS)-9-carbamoyl-1,6,10-trihydroxy-11-methoxy-5,10a-dimethyl-8,12-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide;ethane?
The canonical SMILES for N'-[(5R,6R,10aS)-9-carbamoyl-1,6,10-trihydroxy-11-methoxy-5,10a-dimethyl-8,12-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide;ethane is CC.COC1=C2C(=O)c3c(ccc(NC(=O)CCC(=O)NCCc4ccc(O)c(O)c4)c3O)[C@H](C)C2[C@H](O)C2CC(=O)C(C(N)=O)=C(O)[C@@]12C.
What is the InChIKey of N'-[(5R,6R,10aS)-9-carbamoyl-1,6,10-trihydroxy-11-methoxy-5,10a-dimethyl-8,12-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide;ethane?
The InChIKey is GFJWGYAVUXIHQH-WQMGSZSTSA-N. The full InChI is InChI=1S/C34H37N3O11.C2H6/c1-14-16-5-6-18(37-23(42)9-8-22(41)36-11-10-15-4-7-19(38)20(39)12-15)29(44)25(16)30(45)27-24(14)28(43)17-13-21(40)26(33(35)47)31(46)34(17,2)32(27)48-3;1-2/h4-7,12,14,17,24,28,38-39,43-44,46H,8-11,13H2,1-3H3,(H2,35,47)(H,36,41)(H,37,42);1-2H3/t14-,17?,24?,28+,34-;/m0./s1.
What are the key properties of N'-[(5R,6R,10aS)-9-carbamoyl-1,6,10-trihydroxy-11-methoxy-5,10a-dimethyl-8,12-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide;ethane?
N'-[(5R,6R,10aS)-9-carbamoyl-1,6,10-trihydroxy-11-methoxy-5,10a-dimethyl-8,12-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide;ethane has a molecular weight of 693.75 g/mol, XLogP of 2.99, 9 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5R,6R,10aS)-9-carbamoyl-1,6,10-trihydroxy-11-methoxy-5,10a-dimethyl-8,12-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-N-[2-(3,4-dihydroxyphenyl)ethyl]butanediamide;ethane is sourced from PubChem (CID 164863003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).