[(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,4,6,6-tetrahydroxy-7-methoxy-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate

C38H53N5O14 — CID 166908131

About [(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,4,6,6-tetrahydroxy-7-methoxy-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate

[(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,4,6,6-tetrahydroxy-7-methoxy-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate (PubChem CID 166908131) has the molecular formula C38H53N5O14 and a molecular weight of 803.86 g/mol. Its IUPAC name is [(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,4,6,6-tetrahydroxy-7-methoxy-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate.

Molecular Properties

• Compound Name: [(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,4,6,6-tetrahydroxy-7-methoxy-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate
• PubChem CID: 166908131
• Molecular Formula: C38H53N5O14
• Molecular Weight: 803.86 g/mol
• Exact Mass: 803.36
• IUPAC Name: [(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,4,6,6-tetrahydroxy-7-methoxy-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate
• SMILES: COc1c(NC(=O)CNC(C)(C)C)cc(N(C)C)c2c1C(O)(O)C1=C(OC(C)=O)[C@@]3(OC(C)=O)[C@@H](C[C@@H]1C2)[C@H](N(C)C)C(OC(C)=O)=C(C(=O)NC(C)=O)C3(O)O
• InChI: InChI=1S/C38H53N5O14/c1-17(44)40-34(49)29-32(55-18(2)45)30(43(10)11)23-14-21-13-22-25(42(8)9)15-24(41-26(48)16-39-35(5,6)7)31(54-12)28(22)37(50,51)27(21)33(56-19(3)46)36(23,38(29,52)53)57-20(4)47/h15,21,23,30,39,50-53H,13-14,16H2,1-12H3,(H,41,48)(H,40,44,49)/t21-,23-,30-,36-/m0/s1
• InChIKey: FIQPJCYEBFFPDS-SQQDZJJHSA-N
• XLogP: -0.36
• TPSA: 262.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.86
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,4,6,6-tetrahydroxy-7-methoxy-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate?

The IUPAC name of [(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,4,6,6-tetrahydroxy-7-methoxy-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate (CID 166908131) is [(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,4,6,6-tetrahydroxy-7-methoxy-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate.

What is the SMILES notation for [(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,4,6,6-tetrahydroxy-7-methoxy-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate?

The canonical SMILES for [(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,4,6,6-tetrahydroxy-7-methoxy-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate is COc1c(NC(=O)CNC(C)(C)C)cc(N(C)C)c2c1C(O)(O)C1=C(OC(C)=O)[C@@]3(OC(C)=O)[C@@H](C[C@@H]1C2)[C@H](N(C)C)C(OC(C)=O)=C(C(=O)NC(C)=O)C3(O)O.

What is the InChIKey of [(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,4,6,6-tetrahydroxy-7-methoxy-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate?

The InChIKey is FIQPJCYEBFFPDS-SQQDZJJHSA-N. The full InChI is InChI=1S/C38H53N5O14/c1-17(44)40-34(49)29-32(55-18(2)45)30(43(10)11)23-14-21-13-22-25(42(8)9)15-24(41-26(48)16-39-35(5,6)7)31(54-12)28(22)37(50,51)27(21)33(56-19(3)46)36(23,38(29,52)53)57-20(4)47/h15,21,23,30,39,50-53H,13-14,16H2,1-12H3,(H,41,48)(H,40,44,49)/t21-,23-,30-,36-/m0/s1.

What are the key properties of [(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,4,6,6-tetrahydroxy-7-methoxy-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate?

[(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,4,6,6-tetrahydroxy-7-methoxy-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate has a molecular weight of 803.86 g/mol, XLogP of -0.36, 10 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4aS,11aR,12aS)-3-(acetylcarbamoyl)-4a,5-diacetyloxy-8-[[2-(tert-butylamino)acetyl]amino]-1,10-bis(dimethylamino)-4,4,6,6-tetrahydroxy-7-methoxy-11,11a,12,12a-tetrahydro-1H-tetracen-2-yl] acetate is sourced from PubChem (CID 166908131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).