(4S,4aS,5aS,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-7-(4-methylpent-1-ynyl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

C33H42N2O7 — CID 140505845

About (4S,4aS,5aS,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-7-(4-methylpent-1-ynyl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide

(4S,4aS,5aS,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-7-(4-methylpent-1-ynyl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (PubChem CID 140505845) has the molecular formula C33H42N2O7 and a molecular weight of 578.71 g/mol. Its IUPAC name is (4S,4aS,5aS,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-7-(4-methylpent-1-ynyl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aS,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-7-(4-methylpent-1-ynyl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
• PubChem CID: 140505845
• Molecular Formula: C33H42N2O7
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.30
• IUPAC Name: (4S,4aS,5aS,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-7-(4-methylpent-1-ynyl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide
• SMILES: CC(C)CC#Cc1cc(C(C)(C)C)c(O)c2c1C[C@@]1(C)C[C@@]3(C)[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C33H42N2O7/c1-16(2)11-10-12-17-13-19(30(3,4)5)23(36)20-18(17)14-31(6)15-32(7)26(35(8)9)25(38)21(29(34)41)27(39)33(32,42)28(40)22(31)24(20)37/h13,16,26,36-37,39,42H,11,14-15H2,1-9H3,(H2,34,41)/t26-,31+,32+,33-/m1/s1
• InChIKey: VJFLFNQKQYJKAK-RVLOQZQWSA-N
• XLogP: 3.44
• TPSA: 161.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aS,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-7-(4-methylpent-1-ynyl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aS,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-7-(4-methylpent-1-ynyl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide (CID 140505845) is (4S,4aS,5aS,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-7-(4-methylpent-1-ynyl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aS,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-7-(4-methylpent-1-ynyl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aS,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-7-(4-methylpent-1-ynyl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is CC(C)CC#Cc1cc(C(C)(C)C)c(O)c2c1C[C@@]1(C)C[C@@]3(C)[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,5aS,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-7-(4-methylpent-1-ynyl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

The InChIKey is VJFLFNQKQYJKAK-RVLOQZQWSA-N. The full InChI is InChI=1S/C33H42N2O7/c1-16(2)11-10-12-17-13-19(30(3,4)5)23(36)20-18(17)14-31(6)15-32(7)26(35(8)9)25(38)21(29(34)41)27(39)33(32,42)28(40)22(31)24(20)37/h13,16,26,36-37,39,42H,11,14-15H2,1-9H3,(H2,34,41)/t26-,31+,32+,33-/m1/s1.

What are the key properties of (4S,4aS,5aS,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-7-(4-methylpent-1-ynyl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide?

(4S,4aS,5aS,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-7-(4-methylpent-1-ynyl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 578.71 g/mol, XLogP of 3.44, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aS,12aR)-9-tert-butyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-4a,5a-dimethyl-7-(4-methylpent-1-ynyl)-3,12-dioxo-5,6-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 140505845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).