(4S,4aS,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-methoxy-8-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H35N3O8 — CID 167335808

About (4S,4aS,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-methoxy-8-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-methoxy-8-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 167335808) has the molecular formula C28H35N3O8 and a molecular weight of 541.60 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-methoxy-8-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-methoxy-8-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 167335808
• Molecular Formula: C28H35N3O8
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.24
• IUPAC Name: (4S,4aS,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-methoxy-8-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: COc1c([C@@H]2CCCN2CC(C)C)cc(O)c2c1C[C@H]1C[C@H]3[C@H](N)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C28H35N3O8/c1-11(2)10-31-6-4-5-16(31)13-9-17(32)19-14(24(13)39-3)7-12-8-15-21(29)23(34)20(27(30)37)26(36)28(15,38)25(35)18(12)22(19)33/h9,11-12,15-16,21,32-33,36,38H,4-8,10,29H2,1-3H3,(H2,30,37)/t12-,15-,16-,21-,28-/m0/s1
• InChIKey: IGJNFSMLLOMBSC-MEKZYAFBSA-N
• XLogP: 1.16
• TPSA: 196.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	1.16
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,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-methoxy-8-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-methoxy-8-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 167335808) is (4S,4aS,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-methoxy-8-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-methoxy-8-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-methoxy-8-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is COc1c([C@@H]2CCCN2CC(C)C)cc(O)c2c1C[C@H]1C[C@H]3[C@H](N)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4S,4aS,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-methoxy-8-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is IGJNFSMLLOMBSC-MEKZYAFBSA-N. The full InChI is InChI=1S/C28H35N3O8/c1-11(2)10-31-6-4-5-16(31)13-9-17(32)19-14(24(13)39-3)7-12-8-15-21(29)23(34)20(27(30)37)26(36)28(15,38)25(35)18(12)22(19)33/h9,11-12,15-16,21,32-33,36,38H,4-8,10,29H2,1-3H3,(H2,30,37)/t12-,15-,16-,21-,28-/m0/s1.

What are the key properties of (4S,4aS,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-methoxy-8-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-methoxy-8-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 541.60 g/mol, XLogP of 1.16, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-4-amino-1,10,11,12a-tetrahydroxy-7-methoxy-8-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 167335808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).