(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(2,2-dimethylpropylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H35FN4O8 — CID 91112938

IUPAC(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(2,2-dimethylpropylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(NC(=O)CNCC(C)(C)C)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C28H35FN4O8/c1-27(2,3)10-31-9-16(34)32-15-8-14(29)12-6-11-7-13-20(33(4)5)23(37)19(26(30)40)25(39)28(13,41)24(38)17(11)22(36)18(12)21(15)35/h8,11,13,17,19-20,31,35,41H,6-7,9-10H2,1-5H3,(H2,30,40)(H,32,34)/t11-,13-,17?,19?,20-,28-/m0/s1
InChIKeyIJLTWZJWRCLNDA-DFHMJFSDSA-N
MW574.61 g/mol
LogP-0.42
Rot. Bonds6

About (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(2,2-dimethylpropylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(2,2-dimethylpropylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91112938) has the molecular formula C28H35FN4O8 and a molecular weight of 574.61 g/mol. Its IUPAC name is (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(2,2-dimethylpropylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(2,2-dimethylpropylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91112938
Molecular FormulaC28H35FN4O8
Molecular Weight574.61 g/mol
Exact Mass574.24
IUPAC Name(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(2,2-dimethylpropylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(NC(=O)CNCC(C)(C)C)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C28H35FN4O8/c1-27(2,3)10-31-9-16(34)32-15-8-14(29)12-6-11-7-13-20(33(4)5)23(37)19(26(30)40)25(39)28(13,41)24(38)17(11)22(36)18(12)21(15)35/h8,11,13,17,19-20,31,35,41H,6-7,9-10H2,1-5H3,(H2,30,40)(H,32,34)/t11-,13-,17?,19?,20-,28-/m0/s1
InChIKeyIJLTWZJWRCLNDA-DFHMJFSDSA-N
XLogP-0.42
TPSA196.20 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.61
LogP ≤ 5-0.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(2,2-dimethylpropylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(propylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91006923
4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(pentylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91200196
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-9-[[2-[(3R)-3-fluoropyrrolidin-1-yl]acetyl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91158622
(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
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-fluoro-10,12a-dihydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91374839
(4S,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[[2-(pentylamino)acetyl]amino]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90984178
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
[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,4aS,5aR,12aS)-4-(dimethylamino)-9-[[3-(dimethylamino)benzoyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90986612
(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
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
(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-[(methoxyamino)methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91477838

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(2,2-dimethylpropylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(2,2-dimethylpropylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91112938) is (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(2,2-dimethylpropylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(2,2-dimethylpropylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(2,2-dimethylpropylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)c(NC(=O)CNCC(C)(C)C)cc(F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(2,2-dimethylpropylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is IJLTWZJWRCLNDA-DFHMJFSDSA-N. The full InChI is InChI=1S/C28H35FN4O8/c1-27(2,3)10-31-9-16(34)32-15-8-14(29)12-6-11-7-13-20(33(4)5)23(37)19(26(30)40)25(39)28(13,41)24(38)17(11)22(36)18(12)21(15)35/h8,11,13,17,19-20,31,35,41H,6-7,9-10H2,1-5H3,(H2,30,40)(H,32,34)/t11-,13-,17?,19?,20-,28-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(2,2-dimethylpropylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(2,2-dimethylpropylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 574.61 g/mol, XLogP of -0.42, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aS)-4-(dimethylamino)-9-[[2-(2,2-dimethylpropylamino)acetyl]amino]-7-fluoro-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91112938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).