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

C37H35N3O10 — CID 54704038

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

9H-fluoren-9-ylmethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate (PubChem CID 54704038) has the molecular formula C37H35N3O10 and a molecular weight of 681.70 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
• PubChem CID: 54704038
• Molecular Formula: C37H35N3O10
• Molecular Weight: 681.70 g/mol
• Exact Mass: 681.23
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate
• SMILES: C[C@H]1c2ccc(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/C37H35N3O10/c1-15-16-12-13-22(39-36(48)50-14-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21)29(41)24(16)30(42)25-23(15)31(43)27-28(40(2)3)32(44)26(35(38)47)34(46)37(27,49)33(25)45/h4-13,15,21,23,27-28,31,41-43,46,49H,14H2,1-3H3,(H2,38,47)(H,39,48)/t15-,23+,27+,28-,31-,37-/m0/s1
• InChIKey: LWFACPVZCKUCJD-DDUUPQMCSA-N
• XLogP: 2.86
• TPSA: 219.95 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	681.70
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate (CID 54704038) is 9H-fluoren-9-ylmethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate.

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

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate is C[C@H]1c2ccc(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-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate?

The InChIKey is LWFACPVZCKUCJD-DDUUPQMCSA-N. The full InChI is InChI=1S/C37H35N3O10/c1-15-16-12-13-22(39-36(48)50-14-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21)29(41)24(16)30(42)25-23(15)31(43)27-28(40(2)3)32(44)26(35(38)47)34(46)37(27,49)33(25)45/h4-13,15,21,23,27-28,31,41-43,46,49H,14H2,1-3H3,(H2,38,47)(H,39,48)/t15-,23+,27+,28-,31-,37-/m0/s1.

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

9H-fluoren-9-ylmethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate has a molecular weight of 681.70 g/mol, XLogP of 2.86, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(5R,5aR,6S,6aR,7S,10aR)-9-carbamoyl-7-(dimethylamino)-1,6,10,10a,12-pentahydroxy-5-methyl-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]carbamate is sourced from PubChem (CID 54704038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).