ethyl 2-[[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]amino]-3-ethylsulfanyl-3-oxopropanoate

C32H44N2O11S — CID 90708468

About ethyl 2-[[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]amino]-3-ethylsulfanyl-3-oxopropanoate

ethyl 2-[[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]amino]-3-ethylsulfanyl-3-oxopropanoate (PubChem CID 90708468) has the molecular formula C32H44N2O11S and a molecular weight of 664.77 g/mol. Its IUPAC name is ethyl 2-[[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]amino]-3-ethylsulfanyl-3-oxopropanoate.

Molecular Properties

• Compound Name: ethyl 2-[[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]amino]-3-ethylsulfanyl-3-oxopropanoate
• PubChem CID: 90708468
• Molecular Formula: C32H44N2O11S
• Molecular Weight: 664.77 g/mol
• Exact Mass: 664.27
• IUPAC Name: ethyl 2-[[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]amino]-3-ethylsulfanyl-3-oxopropanoate
• SMILES: CCOC(=O)C(Nc1ccc2c(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@H](O)[C@@]1(C)[C@@H]2C)C(=O)SCC
• InChI: InChI=1S/C32H44N2O11S/c1-8-45-27(41)20(28(42)46-9-2)34-15-11-10-14-13(5)30(6)19(22(36)16(14)21(15)35)25(39)32(44)24(38)17(26(33)40)23(37)18(12(3)4)31(32,7)29(30)43/h10-13,17-20,23,25,29,34-35,37,39,43-44H,8-9H2,1-7H3,(H2,33,40)/t13-,17-,18+,19-,20?,23?,25?,29-,30+,31+,32+/m1/s1
• InChIKey: OYDULZVAQUPPNX-PWZKFBAPSA-N
• XLogP: 0.73
• TPSA: 233.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.77
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]amino]-3-ethylsulfanyl-3-oxopropanoate?

The IUPAC name of ethyl 2-[[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]amino]-3-ethylsulfanyl-3-oxopropanoate (CID 90708468) is ethyl 2-[[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]amino]-3-ethylsulfanyl-3-oxopropanoate.

What is the SMILES notation for ethyl 2-[[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]amino]-3-ethylsulfanyl-3-oxopropanoate?

The canonical SMILES for ethyl 2-[[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]amino]-3-ethylsulfanyl-3-oxopropanoate is CCOC(=O)C(Nc1ccc2c(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@H](O)[C@@]1(C)[C@@H]2C)C(=O)SCC.

What is the InChIKey of ethyl 2-[[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]amino]-3-ethylsulfanyl-3-oxopropanoate?

The InChIKey is OYDULZVAQUPPNX-PWZKFBAPSA-N. The full InChI is InChI=1S/C32H44N2O11S/c1-8-45-27(41)20(28(42)46-9-2)34-15-11-10-14-13(5)30(6)19(22(36)16(14)21(15)35)25(39)32(44)24(38)17(26(33)40)23(37)18(12(3)4)31(32,7)29(30)43/h10-13,17-20,23,25,29,34-35,37,39,43-44H,8-9H2,1-7H3,(H2,33,40)/t13-,17-,18+,19-,20?,23?,25?,29-,30+,31+,32+/m1/s1.

What are the key properties of ethyl 2-[[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]amino]-3-ethylsulfanyl-3-oxopropanoate?

ethyl 2-[[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]amino]-3-ethylsulfanyl-3-oxopropanoate has a molecular weight of 664.77 g/mol, XLogP of 0.73, 8 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]amino]-3-ethylsulfanyl-3-oxopropanoate is sourced from PubChem (CID 90708468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).