[(4S,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-phenylcarbamate

C29H29N3O9 — CID 137475969

About [(4S,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-phenylcarbamate

[(4S,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-phenylcarbamate (PubChem CID 137475969) has the molecular formula C29H29N3O9 and a molecular weight of 563.56 g/mol. Its IUPAC name is [(4S,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-phenylcarbamate.

Molecular Properties

• Compound Name: [(4S,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-phenylcarbamate
• PubChem CID: 137475969
• Molecular Formula: C29H29N3O9
• Molecular Weight: 563.56 g/mol
• Exact Mass: 563.19
• IUPAC Name: [(4S,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-phenylcarbamate
• SMILES: C[C@@H]1c2cccc(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](OC(=O)Nc3ccccc3)[C@H]21
• InChI: InChI=1S/C29H29N3O9/c1-12-14-10-7-11-15(33)17(14)22(34)18-16(12)24(41-28(39)31-13-8-5-4-6-9-13)20-21(32(2)3)23(35)19(27(30)38)26(37)29(20,40)25(18)36/h4-12,16,20-21,24,33-34,37,40H,1-3H3,(H2,30,38)(H,31,39)/t12-,16+,20+,21+,24-,29-/m1/s1
• InChIKey: LHTBRISEZIHRMH-MSVOCNMPSA-N
• XLogP: 1.75
• TPSA: 199.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.56
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-phenylcarbamate?

The IUPAC name of [(4S,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-phenylcarbamate (CID 137475969) is [(4S,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-phenylcarbamate.

What is the SMILES notation for [(4S,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-phenylcarbamate?

The canonical SMILES for [(4S,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-phenylcarbamate is C[C@@H]1c2cccc(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](OC(=O)Nc3ccccc3)[C@H]21.

What is the InChIKey of [(4S,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-phenylcarbamate?

The InChIKey is LHTBRISEZIHRMH-MSVOCNMPSA-N. The full InChI is InChI=1S/C29H29N3O9/c1-12-14-10-7-11-15(33)17(14)22(34)18-16(12)24(41-28(39)31-13-8-5-4-6-9-13)20-21(32(2)3)23(35)19(27(30)38)26(37)29(20,40)25(18)36/h4-12,16,20-21,24,33-34,37,40H,1-3H3,(H2,30,38)(H,31,39)/t12-,16+,20+,21+,24-,29-/m1/s1.

What are the key properties of [(4S,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-phenylcarbamate?

[(4S,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-phenylcarbamate has a molecular weight of 563.56 g/mol, XLogP of 1.75, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,4aS,5R,5aS,6S,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-phenylcarbamate is sourced from PubChem (CID 137475969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).