[1-[[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)amino]-1-oxopropan-2-yl] acetate

C34H46N4O10 — CID 91049917

IUPAC[1-[[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)amino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)C(=O)N(Cc1cc(N(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)CC(C)(C)C
InChIInChI=1S/C34H46N4O10/c1-15(48-16(2)39)32(46)38(14-33(3,4)5)13-18-12-21(36(6)7)19-10-17-11-20-25(37(8)9)28(42)24(31(35)45)30(44)34(20,47)29(43)22(17)27(41)23(19)26(18)40/h12,15,17,20,22,24-25,40,47H,10-11,13-14H2,1-9H3,(H2,35,45)/t15?,17-,20-,22?,24?,25+,34-/m0/s1
InChIKeyVWQKVCVMYGMRIG-RAUJCOBYSA-N
MW670.76 g/mol
LogP0.26
Rot. Bonds8

About [1-[[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)amino]-1-oxopropan-2-yl] acetate

[1-[[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)amino]-1-oxopropan-2-yl] acetate (PubChem CID 91049917) has the molecular formula C34H46N4O10 and a molecular weight of 670.76 g/mol. Its IUPAC name is [1-[[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)amino]-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)amino]-1-oxopropan-2-yl] acetate
PubChem CID91049917
Molecular FormulaC34H46N4O10
Molecular Weight670.76 g/mol
Exact Mass670.32
IUPAC Name[1-[[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)amino]-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)C(=O)N(Cc1cc(N(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)CC(C)(C)C
InChIInChI=1S/C34H46N4O10/c1-15(48-16(2)39)32(46)38(14-33(3,4)5)13-18-12-21(36(6)7)19-10-17-11-20-25(37(8)9)28(42)24(31(35)45)30(44)34(20,47)29(43)22(17)27(41)23(19)26(18)40/h12,15,17,20,22,24-25,40,47H,10-11,13-14H2,1-9H3,(H2,35,45)/t15?,17-,20-,22?,24?,25+,34-/m0/s1
InChIKeyVWQKVCVMYGMRIG-RAUJCOBYSA-N
XLogP0.26
TPSA204.92 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.76
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [1-[[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)amino]-1-oxopropan-2-yl] acetate with MolForge

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Related Compounds

2-[[(5aS,6aR,7R,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxyethyl acetate
CID 91192070
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[2,2-dimethylpropyl(methyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91422810
(4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91023197
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[1-fluoropropan-2-yl(methyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91326437
(4S,4aS,5aR,12aS)-9-[(tert-butylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90706732
4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(methoxymethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123977896
4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 72799365
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(propan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90859033
(4S,4aS,5aR,12aS)-9-[(2-aminopropylamino)methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91115461
propan-2-yl (5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate
CID 91063512
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[ethyl(prop-2-enyl)amino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91195315
(4S,4aS,5aR,12aS)-9-[[benzyl(2,2,2-trifluoroethyl)amino]methyl]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91587820

Frequently Asked Questions

What is the IUPAC name of [1-[[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)amino]-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-[[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)amino]-1-oxopropan-2-yl] acetate (CID 91049917) is [1-[[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)amino]-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)amino]-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)amino]-1-oxopropan-2-yl] acetate is CC(=O)OC(C)C(=O)N(Cc1cc(N(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)CC(C)(C)C.
What is the InChIKey of [1-[[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)amino]-1-oxopropan-2-yl] acetate?
The InChIKey is VWQKVCVMYGMRIG-RAUJCOBYSA-N. The full InChI is InChI=1S/C34H46N4O10/c1-15(48-16(2)39)32(46)38(14-33(3,4)5)13-18-12-21(36(6)7)19-10-17-11-20-25(37(8)9)28(42)24(31(35)45)30(44)34(20,47)29(43)22(17)27(41)23(19)26(18)40/h12,15,17,20,22,24-25,40,47H,10-11,13-14H2,1-9H3,(H2,35,45)/t15?,17-,20-,22?,24?,25+,34-/m0/s1.
What are the key properties of [1-[[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)amino]-1-oxopropan-2-yl] acetate?
[1-[[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)amino]-1-oxopropan-2-yl] acetate has a molecular weight of 670.76 g/mol, XLogP of 0.26, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(5aR,6aS,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)amino]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 91049917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).