(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-phenyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

C31H28N2O7 — CID 54728956

IUPAC(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-phenyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc5ccc(-c6ccccc6)cc5c4O)C[C@H]3C[C@@H]12
InChIInChI=1S/C31H28N2O7/c1-33(2)24-20-13-18-11-17-10-16-9-8-15(14-6-4-3-5-7-14)12-19(16)25(34)21(17)26(35)22(18)28(37)31(20,40)29(38)23(27(24)36)30(32)39/h3-10,12,18,20,24,34-35,38,40H,11,13H2,1-2H3,(H2,32,39)/t18-,20-,24-,31-/m0/s1
InChIKeyFOUHPRDKYHBRND-YSZMQTSISA-N
MW540.57 g/mol
LogP2.78
Rot. Bonds3

About (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-phenyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide

(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-phenyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (PubChem CID 54728956) has the molecular formula C31H28N2O7 and a molecular weight of 540.57 g/mol. Its IUPAC name is (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-phenyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-phenyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
PubChem CID54728956
Molecular FormulaC31H28N2O7
Molecular Weight540.57 g/mol
Exact Mass540.19
IUPAC Name(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-phenyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc5ccc(-c6ccccc6)cc5c4O)C[C@H]3C[C@@H]12
InChIInChI=1S/C31H28N2O7/c1-33(2)24-20-13-18-11-17-10-16-9-8-15(14-6-4-3-5-7-14)12-19(16)25(34)21(17)26(35)22(18)28(37)31(20,40)29(38)23(27(24)36)30(32)39/h3-10,12,18,20,24,34-35,38,40H,11,13H2,1-2H3,(H2,32,39)/t18-,20-,24-,31-/m0/s1
InChIKeyFOUHPRDKYHBRND-YSZMQTSISA-N
XLogP2.78
TPSA161.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.57
LogP ≤ 52.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-phenyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-phenyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide (CID 54728956) is (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-phenyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-phenyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-phenyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(cc5ccc(-c6ccccc6)cc5c4O)C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-phenyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
The InChIKey is FOUHPRDKYHBRND-YSZMQTSISA-N. The full InChI is InChI=1S/C31H28N2O7/c1-33(2)24-20-13-18-11-17-10-16-9-8-15(14-6-4-3-5-7-14)12-19(16)25(34)21(17)26(35)22(18)28(37)31(20,40)29(38)23(27(24)36)30(32)39/h3-10,12,18,20,24,34-35,38,40H,11,13H2,1-2H3,(H2,32,39)/t18-,20-,24-,31-/m0/s1.
What are the key properties of (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-phenyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide?
(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-phenyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide has a molecular weight of 540.57 g/mol, XLogP of 2.78, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-10-phenyl-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide is sourced from PubChem (CID 54728956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).