9H-fluoren-9-ylmethyl N-[[(5S,5aS,6S,6aR,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioyl]carbamate

C38H36N4O10S — CID 140958617

About 9H-fluoren-9-ylmethyl N-[[(5S,5aS,6S,6aR,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioyl]carbamate

9H-fluoren-9-ylmethyl N-[[(5S,5aS,6S,6aR,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioyl]carbamate (PubChem CID 140958617) has the molecular formula C38H36N4O10S and a molecular weight of 740.79 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[[(5S,5aS,6S,6aR,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[[(5S,5aS,6S,6aR,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioyl]carbamate
• PubChem CID: 140958617
• Molecular Formula: C38H36N4O10S
• Molecular Weight: 740.79 g/mol
• Exact Mass: 740.22
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[[(5S,5aS,6S,6aR,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioyl]carbamate
• SMILES: C[C@@H]1c2ccc(NC(=S)NC(=O)OCC3c4ccccc4-c4ccccc43)c(O)c2C(O)=C2C(=O)[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21
• InChI: InChI=1S/C38H36N4O10S/c1-15-16-12-13-22(40-36(53)41-37(50)52-14-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21)29(43)24(16)30(44)25-23(15)31(45)27-28(42(2)3)32(46)26(35(39)49)34(48)38(27,51)33(25)47/h4-13,15,21,23,27-28,31,43-45,48,51H,14H2,1-3H3,(H2,39,49)(H2,40,41,50,53)/t15-,23+,27-,28-,31+,38-/m1/s1
• InChIKey: SMROIAJSXSXCRT-TVOOLEENSA-N
• XLogP: 2.73
• TPSA: 231.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.79
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[[(5S,5aS,6S,6aR,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[[(5S,5aS,6S,6aR,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioyl]carbamate (CID 140958617) is 9H-fluoren-9-ylmethyl N-[[(5S,5aS,6S,6aR,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[[(5S,5aS,6S,6aR,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[[(5S,5aS,6S,6aR,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioyl]carbamate is C[C@@H]1c2ccc(NC(=S)NC(=O)OCC3c4ccccc4-c4ccccc43)c(O)c2C(O)=C2C(=O)[C@@]3(O)C(O)=C(C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[[(5S,5aS,6S,6aR,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioyl]carbamate?

The InChIKey is SMROIAJSXSXCRT-TVOOLEENSA-N. The full InChI is InChI=1S/C38H36N4O10S/c1-15-16-12-13-22(40-36(53)41-37(50)52-14-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21)29(43)24(16)30(44)25-23(15)31(45)27-28(42(2)3)32(46)26(35(39)49)34(48)38(27,51)33(25)47/h4-13,15,21,23,27-28,31,43-45,48,51H,14H2,1-3H3,(H2,39,49)(H2,40,41,50,53)/t15-,23+,27-,28-,31+,38-/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[[(5S,5aS,6S,6aR,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioyl]carbamate?

9H-fluoren-9-ylmethyl N-[[(5S,5aS,6S,6aR,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioyl]carbamate has a molecular weight of 740.79 g/mol, XLogP of 2.73, 5 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[[(5S,5aS,6S,6aR,7R,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamothioyl]carbamate is sourced from PubChem (CID 140958617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).