(4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[3-(dimethylamino)prop-1-ynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide

C28H35N5O7 — CID 89490099

About (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[3-(dimethylamino)prop-1-ynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide

(4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[3-(dimethylamino)prop-1-ynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide (PubChem CID 89490099) has the molecular formula C28H35N5O7 and a molecular weight of 553.62 g/mol. Its IUPAC name is (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[3-(dimethylamino)prop-1-ynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[3-(dimethylamino)prop-1-ynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide
• PubChem CID: 89490099
• Molecular Formula: C28H35N5O7
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.25
• IUPAC Name: (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[3-(dimethylamino)prop-1-ynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide
• SMILES: CN(C)CC#Cc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@]1(N)C2
• InChI: InChI=1S/C28H35N5O7/c1-31(2)9-7-8-13-10-16(32(3)4)14-11-27(30)12-15-20(33(5)6)23(36)18(26(29)39)24(37)28(15,40)25(38)19(27)22(35)17(14)21(13)34/h10,15,20,34-35,37,40H,9,11-12,30H2,1-6H3,(H2,29,39)/t15-,20-,27+,28+/m0/s1
• InChIKey: WJHITBKFLMHQOD-YVCCCKDYSA-N
• XLogP: -0.98
• TPSA: 193.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	-0.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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)-5a-amino-4,7-bis(dimethylamino)-9-[3-(dimethylamino)prop-1-ynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide?

The IUPAC name of (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[3-(dimethylamino)prop-1-ynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide (CID 89490099) is (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[3-(dimethylamino)prop-1-ynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[3-(dimethylamino)prop-1-ynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[3-(dimethylamino)prop-1-ynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide is CN(C)CC#Cc1cc(N(C)C)c2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@]1(N)C2.

What is the InChIKey of (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[3-(dimethylamino)prop-1-ynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide?

The InChIKey is WJHITBKFLMHQOD-YVCCCKDYSA-N. The full InChI is InChI=1S/C28H35N5O7/c1-31(2)9-7-8-13-10-16(32(3)4)14-11-27(30)12-15-20(33(5)6)23(36)18(26(29)39)24(37)28(15,40)25(38)19(27)22(35)17(14)21(13)34/h10,15,20,34-35,37,40H,9,11-12,30H2,1-6H3,(H2,29,39)/t15-,20-,27+,28+/m0/s1.

What are the key properties of (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[3-(dimethylamino)prop-1-ynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide?

(4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[3-(dimethylamino)prop-1-ynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide has a molecular weight of 553.62 g/mol, XLogP of -0.98, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,5aS,12aR)-5a-amino-4,7-bis(dimethylamino)-9-[3-(dimethylamino)prop-1-ynyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 89490099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).