2-[(5aS,6aR,8R,10R,10aR,11aR)-8-carbamoyl-4,6,6a,9-tetrahydroxy-10a,11a-dimethyl-5,7-dioxo-10-propan-2-yl-6,8,9,10,11,12-hexahydro-5aH-tetracen-1-yl]furan-3-carbonyl chloride

C29H32ClNO9 — CID 91311915

About 2-[(5aS,6aR,8R,10R,10aR,11aR)-8-carbamoyl-4,6,6a,9-tetrahydroxy-10a,11a-dimethyl-5,7-dioxo-10-propan-2-yl-6,8,9,10,11,12-hexahydro-5aH-tetracen-1-yl]furan-3-carbonyl chloride

2-[(5aS,6aR,8R,10R,10aR,11aR)-8-carbamoyl-4,6,6a,9-tetrahydroxy-10a,11a-dimethyl-5,7-dioxo-10-propan-2-yl-6,8,9,10,11,12-hexahydro-5aH-tetracen-1-yl]furan-3-carbonyl chloride (PubChem CID 91311915) has the molecular formula C29H32ClNO9 and a molecular weight of 574.03 g/mol. Its IUPAC name is 2-[(5aS,6aR,8R,10R,10aR,11aR)-8-carbamoyl-4,6,6a,9-tetrahydroxy-10a,11a-dimethyl-5,7-dioxo-10-propan-2-yl-6,8,9,10,11,12-hexahydro-5aH-tetracen-1-yl]furan-3-carbonyl chloride.

Molecular Properties

• Compound Name: 2-[(5aS,6aR,8R,10R,10aR,11aR)-8-carbamoyl-4,6,6a,9-tetrahydroxy-10a,11a-dimethyl-5,7-dioxo-10-propan-2-yl-6,8,9,10,11,12-hexahydro-5aH-tetracen-1-yl]furan-3-carbonyl chloride
• PubChem CID: 91311915
• Molecular Formula: C29H32ClNO9
• Molecular Weight: 574.03 g/mol
• Exact Mass: 573.18
• IUPAC Name: 2-[(5aS,6aR,8R,10R,10aR,11aR)-8-carbamoyl-4,6,6a,9-tetrahydroxy-10a,11a-dimethyl-5,7-dioxo-10-propan-2-yl-6,8,9,10,11,12-hexahydro-5aH-tetracen-1-yl]furan-3-carbonyl chloride
• SMILES: CC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(O)ccc(-c5occc5C(=O)Cl)c4C[C@]3(C)C[C@]12C
• InChI: InChI=1S/C29H32ClNO9/c1-11(2)18-21(34)17(26(31)38)23(35)29(39)24(36)19-20(33)16-14(9-27(19,3)10-28(18,29)4)12(5-6-15(16)32)22-13(25(30)37)7-8-40-22/h5-8,11,17-19,21,24,32,34,36,39H,9-10H2,1-4H3,(H2,31,38)/t17-,18+,19-,21?,24?,27-,28-,29+/m1/s1
• InChIKey: UBNVVEQHJRYHCH-YMJWVKFUSA-N
• XLogP: 2.21
• TPSA: 188.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.03
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5aS,6aR,8R,10R,10aR,11aR)-8-carbamoyl-4,6,6a,9-tetrahydroxy-10a,11a-dimethyl-5,7-dioxo-10-propan-2-yl-6,8,9,10,11,12-hexahydro-5aH-tetracen-1-yl]furan-3-carbonyl chloride?

The IUPAC name of 2-[(5aS,6aR,8R,10R,10aR,11aR)-8-carbamoyl-4,6,6a,9-tetrahydroxy-10a,11a-dimethyl-5,7-dioxo-10-propan-2-yl-6,8,9,10,11,12-hexahydro-5aH-tetracen-1-yl]furan-3-carbonyl chloride (CID 91311915) is 2-[(5aS,6aR,8R,10R,10aR,11aR)-8-carbamoyl-4,6,6a,9-tetrahydroxy-10a,11a-dimethyl-5,7-dioxo-10-propan-2-yl-6,8,9,10,11,12-hexahydro-5aH-tetracen-1-yl]furan-3-carbonyl chloride.

What is the SMILES notation for 2-[(5aS,6aR,8R,10R,10aR,11aR)-8-carbamoyl-4,6,6a,9-tetrahydroxy-10a,11a-dimethyl-5,7-dioxo-10-propan-2-yl-6,8,9,10,11,12-hexahydro-5aH-tetracen-1-yl]furan-3-carbonyl chloride?

The canonical SMILES for 2-[(5aS,6aR,8R,10R,10aR,11aR)-8-carbamoyl-4,6,6a,9-tetrahydroxy-10a,11a-dimethyl-5,7-dioxo-10-propan-2-yl-6,8,9,10,11,12-hexahydro-5aH-tetracen-1-yl]furan-3-carbonyl chloride is CC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(O)ccc(-c5occc5C(=O)Cl)c4C[C@]3(C)C[C@]12C.

What is the InChIKey of 2-[(5aS,6aR,8R,10R,10aR,11aR)-8-carbamoyl-4,6,6a,9-tetrahydroxy-10a,11a-dimethyl-5,7-dioxo-10-propan-2-yl-6,8,9,10,11,12-hexahydro-5aH-tetracen-1-yl]furan-3-carbonyl chloride?

The InChIKey is UBNVVEQHJRYHCH-YMJWVKFUSA-N. The full InChI is InChI=1S/C29H32ClNO9/c1-11(2)18-21(34)17(26(31)38)23(35)29(39)24(36)19-20(33)16-14(9-27(19,3)10-28(18,29)4)12(5-6-15(16)32)22-13(25(30)37)7-8-40-22/h5-8,11,17-19,21,24,32,34,36,39H,9-10H2,1-4H3,(H2,31,38)/t17-,18+,19-,21?,24?,27-,28-,29+/m1/s1.

What are the key properties of 2-[(5aS,6aR,8R,10R,10aR,11aR)-8-carbamoyl-4,6,6a,9-tetrahydroxy-10a,11a-dimethyl-5,7-dioxo-10-propan-2-yl-6,8,9,10,11,12-hexahydro-5aH-tetracen-1-yl]furan-3-carbonyl chloride?

2-[(5aS,6aR,8R,10R,10aR,11aR)-8-carbamoyl-4,6,6a,9-tetrahydroxy-10a,11a-dimethyl-5,7-dioxo-10-propan-2-yl-6,8,9,10,11,12-hexahydro-5aH-tetracen-1-yl]furan-3-carbonyl chloride has a molecular weight of 574.03 g/mol, XLogP of 2.21, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5aS,6aR,8R,10R,10aR,11aR)-8-carbamoyl-4,6,6a,9-tetrahydroxy-10a,11a-dimethyl-5,7-dioxo-10-propan-2-yl-6,8,9,10,11,12-hexahydro-5aH-tetracen-1-yl]furan-3-carbonyl chloride is sourced from PubChem (CID 91311915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).