(4S,12aR)-9-benzamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H32N4O8 — CID 54728616

IUPAC(4S,12aR)-9-benzamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(NC(=O)c2ccccc2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C30H32N4O8/c1-33(2)18-12-17(32-29(41)13-8-6-5-7-9-13)23(35)20-15(18)10-14-11-16-22(34(3)4)25(37)21(28(31)40)27(39)30(16,42)26(38)19(14)24(20)36/h5-9,12,14,16,22,35-36,39,42H,10-11H2,1-4H3,(H2,31,40)(H,32,41)/t14?,16?,22-,30-/m0/s1
InChIKeyRIWSVMUYRPRWRS-HCMQUZMRSA-N
MW576.61 g/mol
LogP1.28
Rot. Bonds5

About (4S,12aR)-9-benzamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,12aR)-9-benzamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54728616) has the molecular formula C30H32N4O8 and a molecular weight of 576.61 g/mol. Its IUPAC name is (4S,12aR)-9-benzamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,12aR)-9-benzamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54728616
Molecular FormulaC30H32N4O8
Molecular Weight576.61 g/mol
Exact Mass576.22
IUPAC Name(4S,12aR)-9-benzamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)c1cc(NC(=O)c2ccccc2)c(O)c2c1CC1CC3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
InChIInChI=1S/C30H32N4O8/c1-33(2)18-12-17(32-29(41)13-8-6-5-7-9-13)23(35)20-15(18)10-14-11-16-22(34(3)4)25(37)21(28(31)40)27(39)30(16,42)26(38)19(14)24(20)36/h5-9,12,14,16,22,35-36,39,42H,10-11H2,1-4H3,(H2,31,40)(H,32,41)/t14?,16?,22-,30-/m0/s1
InChIKeyRIWSVMUYRPRWRS-HCMQUZMRSA-N
XLogP1.28
TPSA193.73 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.61
LogP ≤ 51.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-9-benzamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,12aR)-9-benzamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54728616) is (4S,12aR)-9-benzamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,12aR)-9-benzamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,12aR)-9-benzamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(NC(=O)c2ccccc2)c(O)c2c1CC1CC3[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,12aR)-9-benzamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is RIWSVMUYRPRWRS-HCMQUZMRSA-N. The full InChI is InChI=1S/C30H32N4O8/c1-33(2)18-12-17(32-29(41)13-8-6-5-7-9-13)23(35)20-15(18)10-14-11-16-22(34(3)4)25(37)21(28(31)40)27(39)30(16,42)26(38)19(14)24(20)36/h5-9,12,14,16,22,35-36,39,42H,10-11H2,1-4H3,(H2,31,40)(H,32,41)/t14?,16?,22-,30-/m0/s1.
What are the key properties of (4S,12aR)-9-benzamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,12aR)-9-benzamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 576.61 g/mol, XLogP of 1.28, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-9-benzamido-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54728616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).