(4S,5S,6R)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-[(4-phenyl-1,3-thiazol-2-yl)amino]-2,3,4,4a,5,5a,6,12a-octahydrotetracene-2-carboxamide

C31H32N4O7S — CID 10145484

IUPAC(4S,5S,6R)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-[(4-phenyl-1,3-thiazol-2-yl)amino]-2,3,4,4a,5,5a,6,12a-octahydrotetracene-2-carboxamide
SMILESC[C@H]1c2ccc(Nc3nc(-c4ccccc4)cs3)c(O)c2C(O)=C2C(=O)C3C(=O)C(C(N)=O)C(O)C(N(C)C)C3[C@@H](O)C21
InChIInChI=1S/C31H32N4O7S/c1-12-14-9-10-15(33-31-34-16(11-43-31)13-7-5-4-6-8-13)24(36)18(14)26(38)20-17(12)25(37)19-21(27(20)39)28(40)22(30(32)42)29(41)23(19)35(2)3/h4-12,17,19,21-23,25,29,36-38,41H,1-3H3,(H2,32,42)(H,33,34)/t12-,17?,19?,21?,22?,23?,25-,29?/m0/s1
InChIKeyCBOAUEZOAWRMSW-VESDOAHZSA-N
MW604.69 g/mol
LogP2.41
Rot. Bonds5

About (4S,5S,6R)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-[(4-phenyl-1,3-thiazol-2-yl)amino]-2,3,4,4a,5,5a,6,12a-octahydrotetracene-2-carboxamide

(4S,5S,6R)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-[(4-phenyl-1,3-thiazol-2-yl)amino]-2,3,4,4a,5,5a,6,12a-octahydrotetracene-2-carboxamide (PubChem CID 10145484) has the molecular formula C31H32N4O7S and a molecular weight of 604.69 g/mol. Its IUPAC name is (4S,5S,6R)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-[(4-phenyl-1,3-thiazol-2-yl)amino]-2,3,4,4a,5,5a,6,12a-octahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,5S,6R)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-[(4-phenyl-1,3-thiazol-2-yl)amino]-2,3,4,4a,5,5a,6,12a-octahydrotetracene-2-carboxamide
PubChem CID10145484
Molecular FormulaC31H32N4O7S
Molecular Weight604.69 g/mol
Exact Mass604.20
IUPAC Name(4S,5S,6R)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-[(4-phenyl-1,3-thiazol-2-yl)amino]-2,3,4,4a,5,5a,6,12a-octahydrotetracene-2-carboxamide
SMILESC[C@H]1c2ccc(Nc3nc(-c4ccccc4)cs3)c(O)c2C(O)=C2C(=O)C3C(=O)C(C(N)=O)C(O)C(N(C)C)C3[C@@H](O)C21
InChIInChI=1S/C31H32N4O7S/c1-12-14-9-10-15(33-31-34-16(11-43-31)13-7-5-4-6-8-13)24(36)18(14)26(38)20-17(12)25(37)19-21(27(20)39)28(40)22(30(32)42)29(41)23(19)35(2)3/h4-12,17,19,21-23,25,29,36-38,41H,1-3H3,(H2,32,42)(H,33,34)/t12-,17?,19?,21?,22?,23?,25-,29?/m0/s1
InChIKeyCBOAUEZOAWRMSW-VESDOAHZSA-N
XLogP2.41
TPSA186.31 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.69
LogP ≤ 52.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (4S,5S,6R)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-[(4-phenyl-1,3-thiazol-2-yl)amino]-2,3,4,4a,5,5a,6,12a-octahydrotetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-[(4-phenyl-1,3-thiazol-2-yl)amino]-2,3,4,4a,5,5a,6,12a-octahydrotetracene-2-carboxamide?
The IUPAC name of (4S,5S,6R)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-[(4-phenyl-1,3-thiazol-2-yl)amino]-2,3,4,4a,5,5a,6,12a-octahydrotetracene-2-carboxamide (CID 10145484) is (4S,5S,6R)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-[(4-phenyl-1,3-thiazol-2-yl)amino]-2,3,4,4a,5,5a,6,12a-octahydrotetracene-2-carboxamide.
What is the SMILES notation for (4S,5S,6R)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-[(4-phenyl-1,3-thiazol-2-yl)amino]-2,3,4,4a,5,5a,6,12a-octahydrotetracene-2-carboxamide?
The canonical SMILES for (4S,5S,6R)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-[(4-phenyl-1,3-thiazol-2-yl)amino]-2,3,4,4a,5,5a,6,12a-octahydrotetracene-2-carboxamide is C[C@H]1c2ccc(Nc3nc(-c4ccccc4)cs3)c(O)c2C(O)=C2C(=O)C3C(=O)C(C(N)=O)C(O)C(N(C)C)C3[C@@H](O)C21.
What is the InChIKey of (4S,5S,6R)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-[(4-phenyl-1,3-thiazol-2-yl)amino]-2,3,4,4a,5,5a,6,12a-octahydrotetracene-2-carboxamide?
The InChIKey is CBOAUEZOAWRMSW-VESDOAHZSA-N. The full InChI is InChI=1S/C31H32N4O7S/c1-12-14-9-10-15(33-31-34-16(11-43-31)13-7-5-4-6-8-13)24(36)18(14)26(38)20-17(12)25(37)19-21(27(20)39)28(40)22(30(32)42)29(41)23(19)35(2)3/h4-12,17,19,21-23,25,29,36-38,41H,1-3H3,(H2,32,42)(H,33,34)/t12-,17?,19?,21?,22?,23?,25-,29?/m0/s1.
What are the key properties of (4S,5S,6R)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-[(4-phenyl-1,3-thiazol-2-yl)amino]-2,3,4,4a,5,5a,6,12a-octahydrotetracene-2-carboxamide?
(4S,5S,6R)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-[(4-phenyl-1,3-thiazol-2-yl)amino]-2,3,4,4a,5,5a,6,12a-octahydrotetracene-2-carboxamide has a molecular weight of 604.69 g/mol, XLogP of 2.41, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R)-4-(dimethylamino)-3,5,10,11-tetrahydroxy-6-methyl-1,12-dioxo-9-[(4-phenyl-1,3-thiazol-2-yl)amino]-2,3,4,4a,5,5a,6,12a-octahydrotetracene-2-carboxamide is sourced from PubChem (CID 10145484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).