[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyloxymethyl 2,2-dimethylpropanoate

C30H38N4O11 — CID 91166739

IUPAC[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyloxymethyl 2,2-dimethylpropanoate
SMILESCN(C)c1cc(NC(=O)OCOC(=O)C(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C30H38N4O11/c1-29(2,3)27(41)44-11-45-28(42)32-15-10-16(33(4)5)13-8-12-9-14-20(34(6)7)23(37)19(26(31)40)25(39)30(14,43)24(38)17(12)22(36)18(13)21(15)35/h10,12,14,17,19-20,35,43H,8-9,11H2,1-7H3,(H2,31,40)(H,32,42)/t12-,14-,17?,19?,20-,30-/m0/s1
InChIKeyJHANPFXENUQAAZ-FARTXCABSA-N
MW630.65 g/mol
LogP0.03
Rot. Bonds6

About [(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyloxymethyl 2,2-dimethylpropanoate

[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyloxymethyl 2,2-dimethylpropanoate (PubChem CID 91166739) has the molecular formula C30H38N4O11 and a molecular weight of 630.65 g/mol. Its IUPAC name is [(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyloxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyloxymethyl 2,2-dimethylpropanoate
PubChem CID91166739
Molecular FormulaC30H38N4O11
Molecular Weight630.65 g/mol
Exact Mass630.25
IUPAC Name[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyloxymethyl 2,2-dimethylpropanoate
SMILESCN(C)c1cc(NC(=O)OCOC(=O)C(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O
InChIInChI=1S/C30H38N4O11/c1-29(2,3)27(41)44-11-45-28(42)32-15-10-16(33(4)5)13-8-12-9-14-20(34(6)7)23(37)19(26(31)40)25(39)30(14,43)24(38)17(12)22(36)18(13)21(15)35/h10,12,14,17,19-20,35,43H,8-9,11H2,1-7H3,(H2,31,40)(H,32,42)/t12-,14-,17?,19?,20-,30-/m0/s1
InChIKeyJHANPFXENUQAAZ-FARTXCABSA-N
XLogP0.03
TPSA222.94 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.65
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyloxymethyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyloxymethyl 3,3-dimethylbutanoate
CID 90735616
(4R,4aS,5aR,12aS)-9-[[2-(tert-butylamino)acetyl]amino]-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91047294
methyl N-[2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-N-tert-butylcarbamate
CID 91480181
(4-methylphenyl) N-[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamate
CID 91371608
[2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamic acid
CID 91447190
(4S,12aS)-9-benzamido-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57160148
[[2-[[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 4-tert-butylbenzoate
CID 90894291
4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123472393
4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[4-methyl-2-(trifluoromethyl)phenyl]carbamoylamino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123332841
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-(2-hydroxybutylamino)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90944900
(4aR,5aS,12aR)-4,7-bis(dimethylamino)-10,12a-dihydroxy-9-[[N'-(2-methylpropyl)carbamimidoyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123878081
(4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(2,3,4,5,6-pentafluorophenyl)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 57038990

Frequently Asked Questions

What is the IUPAC name of [(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyloxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyloxymethyl 2,2-dimethylpropanoate (CID 91166739) is [(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyloxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyloxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyloxymethyl 2,2-dimethylpropanoate is CN(C)c1cc(NC(=O)OCOC(=O)C(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1C2=O.
What is the InChIKey of [(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyloxymethyl 2,2-dimethylpropanoate?
The InChIKey is JHANPFXENUQAAZ-FARTXCABSA-N. The full InChI is InChI=1S/C30H38N4O11/c1-29(2,3)27(41)44-11-45-28(42)32-15-10-16(33(4)5)13-8-12-9-14-20(34(6)7)23(37)19(26(31)40)25(39)30(14,43)24(38)17(12)22(36)18(13)21(15)35/h10,12,14,17,19-20,35,43H,8-9,11H2,1-7H3,(H2,31,40)(H,32,42)/t12-,14-,17?,19?,20-,30-/m0/s1.
What are the key properties of [(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyloxymethyl 2,2-dimethylpropanoate?
[(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyloxymethyl 2,2-dimethylpropanoate has a molecular weight of 630.65 g/mol, XLogP of 0.03, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,6aS,7S,10aS)-9-carbamoyl-4,7-bis(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracen-2-yl]carbamoyloxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 91166739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).