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

C28H35ClN4O8 — CID 138459622

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

(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(3S)-3-(1-hydroxyethylamino)pyrrolidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 138459622) has the molecular formula C28H35ClN4O8 and a molecular weight of 591.06 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(3S)-3-(1-hydroxyethylamino)pyrrolidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(3S)-3-(1-hydroxyethylamino)pyrrolidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 138459622
• Molecular Formula: C28H35ClN4O8
• Molecular Weight: 591.06 g/mol
• Exact Mass: 590.21
• IUPAC Name: (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(3S)-3-(1-hydroxyethylamino)pyrrolidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CC(O)N[C@H]1CCN(Cc2cc(O)c3c(c2Cl)C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)C1
• InChI: InChI=1S/C28H35ClN4O8/c1-11(34)31-14-4-5-33(10-14)9-13-8-17(35)19-15(21(13)29)6-12-7-16-22(32(2)3)24(37)20(27(30)40)26(39)28(16,41)25(38)18(12)23(19)36/h8,11-12,14,16,22,31,34-36,39,41H,4-7,9-10H2,1-3H3,(H2,30,40)/t11?,12-,14-,16-,22-,28-/m0/s1
• InChIKey: DNRIKCKQSSFFAT-SCCUHVRNSA-N
• XLogP: 0.12
• TPSA: 196.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	591.06
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(3S)-3-(1-hydroxyethylamino)pyrrolidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(3S)-3-(1-hydroxyethylamino)pyrrolidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 138459622) is (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(3S)-3-(1-hydroxyethylamino)pyrrolidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

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

The canonical SMILES for (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(3S)-3-(1-hydroxyethylamino)pyrrolidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(O)N[C@H]1CCN(Cc2cc(O)c3c(c2Cl)C[C@H]2C[C@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]4(O)C(=O)C2=C3O)C1.

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

The InChIKey is DNRIKCKQSSFFAT-SCCUHVRNSA-N. The full InChI is InChI=1S/C28H35ClN4O8/c1-11(34)31-14-4-5-33(10-14)9-13-8-17(35)19-15(21(13)29)6-12-7-16-22(32(2)3)24(37)20(27(30)40)26(39)28(16,41)25(38)18(12)23(19)36/h8,11-12,14,16,22,31,34-36,39,41H,4-7,9-10H2,1-3H3,(H2,30,40)/t11?,12-,14-,16-,22-,28-/m0/s1.

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

(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(3S)-3-(1-hydroxyethylamino)pyrrolidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 591.06 g/mol, XLogP of 0.12, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-8-[[(3S)-3-(1-hydroxyethylamino)pyrrolidin-1-yl]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 138459622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).