[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate

C78H108N8O23 — CID 162135198

IUPAC[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate
SMILESCCCCCCCCCCCC(=O)OCOC(=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.Cc1oc(=O)oc1COC(=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/C43H64N4O11.C35H44N4O12/c1-9-10-11-12-13-14-15-16-17-18-30(48)57-24-58-41(55)47(23-42(2,3)4)22-26-21-29(45(5)6)27-19-25-20-28-34(46(7)8)37(51)33(40(44)54)39(53)43(28,56)38(52)31(25)36(50)32(27)35(26)49;1-15-21(51-33(47)50-15)13-49-32(46)39(14-34(2,3)4)12-17-11-20(37(5)6)18-9-16-10-19-25(38(7)8)28(42)24(31(36)45)30(44)35(19,48)29(43)22(16)27(41)23(18)26(17)40/h21,25,28,34,49-50,53,56H,9-20,22-24H2,1-8H3,(H2,44,54);11,16,19,25,40-41,44,48H,9-10,12-14H2,1-8H3,(H2,36,45)/t25-,28-,34-,43-;16-,19-,25-,35-/m00/s1
InChIKeyNYHSUBVBLJGABF-QXNCRWBLSA-N
MW1525.75 g/mol
LogP7.51
Rot. Bonds26

About [[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate

[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate (PubChem CID 162135198) has the molecular formula C78H108N8O23 and a molecular weight of 1525.75 g/mol. Its IUPAC name is [[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate.

Molecular Properties

Compound Name[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate
PubChem CID162135198
Molecular FormulaC78H108N8O23
Molecular Weight1525.75 g/mol
Exact Mass1524.75
IUPAC Name[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate
SMILESCCCCCCCCCCCC(=O)OCOC(=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.Cc1oc(=O)oc1COC(=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/C43H64N4O11.C35H44N4O12/c1-9-10-11-12-13-14-15-16-17-18-30(48)57-24-58-41(55)47(23-42(2,3)4)22-26-21-29(45(5)6)27-19-25-20-28-34(46(7)8)37(51)33(40(44)54)39(53)43(28,56)38(52)31(25)36(50)32(27)35(26)49;1-15-21(51-33(47)50-15)13-49-32(46)39(14-34(2,3)4)12-17-11-20(37(5)6)18-9-16-10-19-25(38(7)8)28(42)24(31(36)45)30(44)35(19,48)29(43)22(16)27(41)23(18)26(17)40/h21,25,28,34,49-50,53,56H,9-20,22-24H2,1-8H3,(H2,44,54);11,16,19,25,40-41,44,48H,9-10,12-14H2,1-8H3,(H2,36,45)/t25-,28-,34-,43-;16-,19-,25-,35-/m00/s1
InChIKeyNYHSUBVBLJGABF-QXNCRWBLSA-N
XLogP7.51
TPSA457.99 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds26
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001525.75
LogP ≤ 57.51
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze [[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate with MolForge

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Related Compounds

[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2-methoxyacetate
CID 54707191
[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 2,2-dimethylpropanoate
CID 54687899
[hydroxy-(4-methoxyphenyl)methoxy]methyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate
CID 54707188
hexyl 3-[(5aS,6aR,7R,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate
CID 58461215
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-pentyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54708808
pentyl 3-[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]propanoate
CID 123660497
(4aS,5aS,12aR)-9-(diethylaminomethyl)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476289
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-[[methoxy(methyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54741513
(4aS,5aS,12aR)-4,7-bis(dimethylamino)-9-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476272
1-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxyethyl 2,2-dimethylpropanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl benzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl cyclohexanecarboxylate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3,3-dimethylbutanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 4-methoxybenzoate;[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl 3-phenylpropanoate
CID 159037081
4,7-bis(dimethylamino)-9-(3,3-dimethylbutyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 146914663
[[(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

Frequently Asked Questions

What is the IUPAC name of [[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate?
The IUPAC name of [[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate (CID 162135198) is [[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate.
What is the SMILES notation for [[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate?
The canonical SMILES for [[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate is CCCCCCCCCCCC(=O)OCOC(=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.Cc1oc(=O)oc1COC(=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 [[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate?
The InChIKey is NYHSUBVBLJGABF-QXNCRWBLSA-N. The full InChI is InChI=1S/C43H64N4O11.C35H44N4O12/c1-9-10-11-12-13-14-15-16-17-18-30(48)57-24-58-41(55)47(23-42(2,3)4)22-26-21-29(45(5)6)27-19-25-20-28-34(46(7)8)37(51)33(40(44)54)39(53)43(28,56)38(52)31(25)36(50)32(27)35(26)49;1-15-21(51-33(47)50-15)13-49-32(46)39(14-34(2,3)4)12-17-11-20(37(5)6)18-9-16-10-19-25(38(7)8)28(42)24(31(36)45)30(44)35(19,48)29(43)22(16)27(41)23(18)26(17)40/h21,25,28,34,49-50,53,56H,9-20,22-24H2,1-8H3,(H2,44,54);11,16,19,25,40-41,44,48H,9-10,12-14H2,1-8H3,(H2,36,45)/t25-,28-,34-,43-;16-,19-,25-,35-/m00/s1.
What are the key properties of [[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate?
[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate has a molecular weight of 1525.75 g/mol, XLogP of 7.51, 26 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl-(2,2-dimethylpropyl)carbamoyl]oxymethyl dodecanoate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-[[(5aR,6aS,7S,10aR)-9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate is sourced from PubChem (CID 162135198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).