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

C34H46N4O11 — CID 91192070

IUPAC2-[[(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
SMILESCC(=O)OCCOC(=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/C34H46N4O11/c1-16(39)48-9-10-49-32(46)38(15-33(2,3)4)14-18-13-21(36(5)6)19-11-17-12-20-25(37(7)8)28(42)24(31(35)45)30(44)34(20,47)29(43)22(17)27(41)23(19)26(18)40/h13,17,20,22,24-25,40,47H,9-12,14-15H2,1-8H3,(H2,35,45)/t17-,20-,22?,24?,25-,34-/m1/s1
InChIKeyLKIKNIYTBSJARE-IPBGEARSSA-N
MW686.76 g/mol
LogP0.48
Rot. Bonds9

About 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

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 (PubChem CID 91192070) has the molecular formula C34H46N4O11 and a molecular weight of 686.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID91192070
Molecular FormulaC34H46N4O11
Molecular Weight686.76 g/mol
Exact Mass686.32
IUPAC Name2-[[(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
SMILESCC(=O)OCCOC(=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/C34H46N4O11/c1-16(39)48-9-10-49-32(46)38(15-33(2,3)4)14-18-13-21(36(5)6)19-11-17-12-20-25(37(7)8)28(42)24(31(35)45)30(44)34(20,47)29(43)22(17)27(41)23(19)26(18)40/h13,17,20,22,24-25,40,47H,9-12,14-15H2,1-8H3,(H2,35,45)/t17-,20-,22?,24?,25-,34-/m1/s1
InChIKeyLKIKNIYTBSJARE-IPBGEARSSA-N
XLogP0.48
TPSA214.15 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.76
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[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
(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)-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)-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)-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
(4S,4aS,5aR,12aS)-9-tert-butyl-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 24886042
[[(7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a-trihydroxy-8,11,12-trioxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl propanoate
CID 54693152
(4R,4aS,5aR,12aS)-4,7-bis(dimethylamino)-9-[[2-(2,2-dimethylpropanoyl)hydrazinyl]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90730860

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)OCCOC(=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 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?
The InChIKey is LKIKNIYTBSJARE-IPBGEARSSA-N. The full InChI is InChI=1S/C34H46N4O11/c1-16(39)48-9-10-49-32(46)38(15-33(2,3)4)14-18-13-21(36(5)6)19-11-17-12-20-25(37(7)8)28(42)24(31(35)45)30(44)34(20,47)29(43)22(17)27(41)23(19)26(18)40/h13,17,20,22,24-25,40,47H,9-12,14-15H2,1-8H3,(H2,35,45)/t17-,20-,22?,24?,25-,34-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 686.76 g/mol, XLogP of 0.48, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91192070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).