(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-tetracene-2-carboxylic acid

C26H33NO10 — CID 91232122

About (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-tetracene-2-carboxylic acid

(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-tetracene-2-carboxylic acid (PubChem CID 91232122) has the molecular formula C26H33NO10 and a molecular weight of 519.55 g/mol. Its IUPAC name is (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-tetracene-2-carboxylic acid.

Molecular Properties

• Compound Name: (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-tetracene-2-carboxylic acid
• PubChem CID: 91232122
• Molecular Formula: C26H33NO10
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.21
• IUPAC Name: (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-tetracene-2-carboxylic acid
• SMILES: CC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(ccc(C(=O)O)c4O)[C@@H](C)[C@]3(C)[C@@H](O)[C@]12C
• InChI: InChI=1S/C26H33NO10/c1-8(2)14-18(30)13(21(27)33)19(31)26(37)20(32)15-17(29)12-10(6-7-11(16(12)28)22(34)35)9(3)24(15,4)23(36)25(14,26)5/h6-9,13-15,18,20,23,28,30,32,36-37H,1-5H3,(H2,27,33)(H,34,35)/t9-,13-,14+,15-,18?,20?,23-,24+,25+,26+/m1/s1
• InChIKey: NVJFXECUPIZNKK-QSTNBRRXSA-N
• XLogP: -0.20
• TPSA: 215.68 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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-tetracene-2-carboxylic acid?

The IUPAC name of (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-tetracene-2-carboxylic acid (CID 91232122) is (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-tetracene-2-carboxylic acid.

What is the SMILES notation for (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-tetracene-2-carboxylic acid?

The canonical SMILES for (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-tetracene-2-carboxylic acid is CC(C)[C@H]1C(O)[C@@H](C(N)=O)C(=O)[C@]2(O)C(O)[C@H]3C(=O)c4c(ccc(C(=O)O)c4O)[C@@H](C)[C@]3(C)[C@@H](O)[C@]12C.

What is the InChIKey of (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-tetracene-2-carboxylic acid?

The InChIKey is NVJFXECUPIZNKK-QSTNBRRXSA-N. The full InChI is InChI=1S/C26H33NO10/c1-8(2)14-18(30)13(21(27)33)19(31)26(37)20(32)15-17(29)12-10(6-7-11(16(12)28)22(34)35)9(3)24(15,4)23(36)25(14,26)5/h6-9,13-15,18,20,23,28,30,32,36-37H,1-5H3,(H2,27,33)(H,34,35)/t9-,13-,14+,15-,18?,20?,23-,24+,25+,26+/m1/s1.

What are the key properties of (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-tetracene-2-carboxylic acid?

(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-tetracene-2-carboxylic acid has a molecular weight of 519.55 g/mol, XLogP of -0.20, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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-tetracene-2-carboxylic acid is sourced from PubChem (CID 91232122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).