ethyl N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate

C31H44N2O9 — CID 90698518

About ethyl N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate

ethyl N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate (PubChem CID 90698518) has the molecular formula C31H44N2O9 and a molecular weight of 588.70 g/mol. Its IUPAC name is ethyl N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate
• PubChem CID: 90698518
• Molecular Formula: C31H44N2O9
• Molecular Weight: 588.70 g/mol
• Exact Mass: 588.30
• IUPAC Name: ethyl N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate
• SMILES: CCOC(=O)NCc1cc(C(C)C)c2c(c1O)C(=O)[C@@H]1C(O)[C@@]3(O)C(=O)[C@H](C(N)=O)C(O)[C@H](C(C)C)[C@@]3(C)C[C@@]1(C)C2
• InChI: InChI=1S/C31H44N2O9/c1-8-42-28(40)33-11-15-9-16(13(2)3)17-10-29(6)12-30(7)20(14(4)5)24(36)19(27(32)39)25(37)31(30,41)26(38)21(29)23(35)18(17)22(15)34/h9,13-14,19-21,24,26,34,36,38,41H,8,10-12H2,1-7H3,(H2,32,39)(H,33,40)/t19-,20+,21-,24?,26?,29-,30-,31+/m1/s1
• InChIKey: OECFTWMHFVTKAF-VWZXMHEESA-N
• XLogP: 1.94
• TPSA: 196.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.70
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate?

The IUPAC name of ethyl N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate (CID 90698518) is ethyl N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate.

What is the SMILES notation for ethyl N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate?

The canonical SMILES for ethyl N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate is CCOC(=O)NCc1cc(C(C)C)c2c(c1O)C(=O)[C@@H]1C(O)[C@@]3(O)C(=O)[C@H](C(N)=O)C(O)[C@H](C(C)C)[C@@]3(C)C[C@@]1(C)C2.

What is the InChIKey of ethyl N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate?

The InChIKey is OECFTWMHFVTKAF-VWZXMHEESA-N. The full InChI is InChI=1S/C31H44N2O9/c1-8-42-28(40)33-11-15-9-16(13(2)3)17-10-29(6)12-30(7)20(14(4)5)24(36)19(27(32)39)25(37)31(30,41)26(38)21(29)23(35)18(17)22(15)34/h9,13-14,19-21,24,26,34,36,38,41H,8,10-12H2,1-7H3,(H2,32,39)(H,33,40)/t19-,20+,21-,24?,26?,29-,30-,31+/m1/s1.

What are the key properties of ethyl N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate?

ethyl N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate has a molecular weight of 588.70 g/mol, XLogP of 1.94, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[[(5aR,6aR,7R,9R,10aR,11aS)-9-carbamoyl-1,8,10a,11-tetrahydroxy-5a,6a-dimethyl-10,12-dioxo-4,7-di(propan-2-yl)-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]methyl]carbamate is sourced from PubChem (CID 90698518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).