(4S,4aS,5aR,14aR)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C30H34FN3O7 — CID 54738613

About (4S,4aS,5aR,14aR)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

(4S,4aS,5aR,14aR)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 54738613) has the molecular formula C30H34FN3O7 and a molecular weight of 567.61 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aR,14aR)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
• PubChem CID: 54738613
• Molecular Formula: C30H34FN3O7
• Molecular Weight: 567.61 g/mol
• Exact Mass: 567.24
• IUPAC Name: (4S,4aS,5aR,14aR)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
• SMILES: CC(C)CNCc1ccc2c(F)c3c(c(O)c2c1)C(O)=C1C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3
• InChI: InChI=1S/C30H34FN3O7/c1-12(2)10-33-11-13-5-6-15-16(7-13)24(35)20-17(22(15)31)8-14-9-18-23(34(3)4)26(37)21(29(32)40)28(39)30(18,41)27(38)19(14)25(20)36/h5-7,12,14,18,23,33,35-36,39,41H,8-11H2,1-4H3,(H2,32,40)/t14-,18-,23-,30-/m0/s1
• InChIKey: JVFOGOFYFYBHRH-KKMVRJONSA-N
• XLogP: 2.00
• TPSA: 173.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.61
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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,14aR)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The IUPAC name of (4S,4aS,5aR,14aR)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 54738613) is (4S,4aS,5aR,14aR)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aR,14aR)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aR,14aR)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is CC(C)CNCc1ccc2c(F)c3c(c(O)c2c1)C(O)=C1C(=O)[C@]2(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C[C@@H]1C3.

What is the InChIKey of (4S,4aS,5aR,14aR)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

The InChIKey is JVFOGOFYFYBHRH-KKMVRJONSA-N. The full InChI is InChI=1S/C30H34FN3O7/c1-12(2)10-33-11-13-5-6-15-16(7-13)24(35)20-17(22(15)31)8-14-9-18-23(34(3)4)26(37)21(29(32)40)28(39)30(18,41)27(38)19(14)25(20)36/h5-7,12,14,18,23,33,35-36,39,41H,8-11H2,1-4H3,(H2,32,40)/t14-,18-,23-,30-/m0/s1.

What are the key properties of (4S,4aS,5aR,14aR)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?

(4S,4aS,5aR,14aR)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 567.61 g/mol, XLogP of 2.00, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aR,14aR)-4-(dimethylamino)-7-fluoro-1,12,13,14a-tetrahydroxy-10-[(2-methylpropylamino)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 54738613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).