(4S,4aS,5aR,12aR)-8-[(2-cyclopropylpropan-2-ylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C29H37N3O8 — CID 67818854

About (4S,4aS,5aR,12aR)-8-[(2-cyclopropylpropan-2-ylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-8-[(2-cyclopropylpropan-2-ylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 67818854) has the molecular formula C29H37N3O8 and a molecular weight of 555.63 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-8-[(2-cyclopropylpropan-2-ylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-8-[(2-cyclopropylpropan-2-ylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 67818854
• Molecular Formula: C29H37N3O8
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.26
• IUPAC Name: (4S,4aS,5aR,12aR)-8-[(2-cyclopropylpropan-2-ylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: COc1c(CNC(C)(C)C2CC2)cc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C29H37N3O8/c1-28(2,14-6-7-14)31-11-13-10-17(33)19-15(24(13)40-5)8-12-9-16-21(32(3)4)23(35)20(27(30)38)26(37)29(16,39)25(36)18(12)22(19)34/h10,12,14,16,21,31,33-34,37,39H,6-9,11H2,1-5H3,(H2,30,38)/t12-,16-,21-,29-/m0/s1
• InChIKey: HVQHFVVYYFBHCF-AQNMVOFKSA-N
• XLogP: 1.25
• TPSA: 182.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	1.25
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)-8-[(2-cyclopropylpropan-2-ylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-8-[(2-cyclopropylpropan-2-ylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 67818854) is (4S,4aS,5aR,12aR)-8-[(2-cyclopropylpropan-2-ylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aR)-8-[(2-cyclopropylpropan-2-ylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is COc1c(CNC(C)(C)C2CC2)cc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

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

The InChIKey is HVQHFVVYYFBHCF-AQNMVOFKSA-N. The full InChI is InChI=1S/C29H37N3O8/c1-28(2,14-6-7-14)31-11-13-10-17(33)19-15(24(13)40-5)8-12-9-16-21(32(3)4)23(35)20(27(30)38)26(37)29(16,39)25(36)18(12)22(19)34/h10,12,14,16,21,31,33-34,37,39H,6-9,11H2,1-5H3,(H2,30,38)/t12-,16-,21-,29-/m0/s1.

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

(4S,4aS,5aR,12aR)-8-[(2-cyclopropylpropan-2-ylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 555.63 g/mol, XLogP of 1.25, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-8-[(2-cyclopropylpropan-2-ylamino)methyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 67818854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).