dimethyl 5-[[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]nonanedioate

C36H48N2O11 — CID 140505761

IUPACdimethyl 5-[[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]nonanedioate
SMILESCOC(=O)CCCC(CCCC(=O)OC)Cc1cc(C(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C36H48N2O11/c1-17(2)21-15-20(13-18(9-7-11-24(39)48-5)10-8-12-25(40)49-6)30(41)27-22(21)14-19-16-23-29(38(3)4)32(43)28(35(37)46)34(45)36(23,47)33(44)26(19)31(27)42/h15,17-19,23,29,41-42,45,47H,7-14,16H2,1-6H3,(H2,37,46)/t19-,23-,29-,36-/m0/s1
InChIKeyHHEQYEIRZDLOQB-IYJVQUHWSA-N
MW684.78 g/mol
LogP2.93
Rot. Bonds13

About dimethyl 5-[[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]nonanedioate

dimethyl 5-[[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]nonanedioate (PubChem CID 140505761) has the molecular formula C36H48N2O11 and a molecular weight of 684.78 g/mol. Its IUPAC name is dimethyl 5-[[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]nonanedioate.

Molecular Properties

Compound Namedimethyl 5-[[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]nonanedioate
PubChem CID140505761
Molecular FormulaC36H48N2O11
Molecular Weight684.78 g/mol
Exact Mass684.33
IUPAC Namedimethyl 5-[[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]nonanedioate
SMILESCOC(=O)CCCC(CCCC(=O)OC)Cc1cc(C(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2
InChIInChI=1S/C36H48N2O11/c1-17(2)21-15-20(13-18(9-7-11-24(39)48-5)10-8-12-25(40)49-6)30(41)27-22(21)14-19-16-23-29(38(3)4)32(43)28(35(37)46)34(45)36(23,47)33(44)26(19)31(27)42/h15,17-19,23,29,41-42,45,47H,7-14,16H2,1-6H3,(H2,37,46)/t19-,23-,29-,36-/m0/s1
InChIKeyHHEQYEIRZDLOQB-IYJVQUHWSA-N
XLogP2.93
TPSA213.99 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.78
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dimethyl 5-[[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]nonanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]nonanedioate?
The IUPAC name of dimethyl 5-[[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]nonanedioate (CID 140505761) is dimethyl 5-[[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]nonanedioate.
What is the SMILES notation for dimethyl 5-[[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]nonanedioate?
The canonical SMILES for dimethyl 5-[[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]nonanedioate is COC(=O)CCCC(CCCC(=O)OC)Cc1cc(C(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2.
What is the InChIKey of dimethyl 5-[[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]nonanedioate?
The InChIKey is HHEQYEIRZDLOQB-IYJVQUHWSA-N. The full InChI is InChI=1S/C36H48N2O11/c1-17(2)21-15-20(13-18(9-7-11-24(39)48-5)10-8-12-25(40)49-6)30(41)27-22(21)14-19-16-23-29(38(3)4)32(43)28(35(37)46)34(45)36(23,47)33(44)26(19)31(27)42/h15,17-19,23,29,41-42,45,47H,7-14,16H2,1-6H3,(H2,37,46)/t19-,23-,29-,36-/m0/s1.
What are the key properties of dimethyl 5-[[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]nonanedioate?
dimethyl 5-[[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]nonanedioate has a molecular weight of 684.78 g/mol, XLogP of 2.93, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-4-propan-2-yl-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]nonanedioate is sourced from PubChem (CID 140505761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).