(4S,4aS,5aS,12aR)-7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

C30H37N3O8 — CID 140505486

About (4S,4aS,5aS,12aR)-7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,5aS,12aR)-7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 140505486) has the molecular formula C30H37N3O8 and a molecular weight of 567.64 g/mol. Its IUPAC name is (4S,4aS,5aS,12aR)-7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aS,12aR)-7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
• PubChem CID: 140505486
• Molecular Formula: C30H37N3O8
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.26
• IUPAC Name: (4S,4aS,5aS,12aR)-7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(/C=C/C(=O)NC(C)(C)C)c4C[C@@]3(C)C[C@@]12C
• InChI: InChI=1S/C30H37N3O8/c1-27(2,3)32-17(35)11-9-14-8-10-16(34)18-15(14)12-28(4)13-29(5)23(33(6)7)22(37)19(26(31)40)24(38)30(29,41)25(39)20(28)21(18)36/h8-11,23,34,36,38,41H,12-13H2,1-7H3,(H2,31,40)(H,32,35)/b11-9+/t23-,28+,29+,30-/m1/s1
• InChIKey: JRVVPWUJXCRCRD-OHZWHOTJSA-N
• XLogP: 1.67
• TPSA: 190.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,12aR)-7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aS,12aR)-7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (CID 140505486) is (4S,4aS,5aS,12aR)-7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aS,12aR)-7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aS,12aR)-7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(/C=C/C(=O)NC(C)(C)C)c4C[C@@]3(C)C[C@@]12C.

What is the InChIKey of (4S,4aS,5aS,12aR)-7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The InChIKey is JRVVPWUJXCRCRD-OHZWHOTJSA-N. The full InChI is InChI=1S/C30H37N3O8/c1-27(2,3)32-17(35)11-9-14-8-10-16(34)18-15(14)12-28(4)13-29(5)23(33(6)7)22(37)19(26(31)40)24(38)30(29,41)25(39)20(28)21(18)36/h8-11,23,34,36,38,41H,12-13H2,1-7H3,(H2,31,40)(H,32,35)/b11-9+/t23-,28+,29+,30-/m1/s1.

What are the key properties of (4S,4aS,5aS,12aR)-7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aS,12aR)-7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 567.64 g/mol, XLogP of 1.67, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aS,12aR)-7-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 140505486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).