(4aS,5aR)-1,12,13-trihydroxy-3,14-dioxo-10-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide

C29H27F3N2O6 — CID 70832158

IUPAC(4aS,5aR)-1,12,13-trihydroxy-3,14-dioxo-10-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide
SMILESNC(=O)C1=C(O)C2C(=O)C3=C(O)c4c(cc5ccc(CN6CCC[C@@H]6C(F)(F)F)cc5c4O)C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C29H27F3N2O6/c30-29(31,32)19-2-1-5-34(19)11-12-3-4-13-7-14-8-15-9-16-10-18(35)23(28(33)40)27(39)22(16)26(38)21(15)25(37)20(14)24(36)17(13)6-12/h3-4,6-7,15-16,19,22,36-37,39H,1-2,5,8-11H2,(H2,33,40)/t15-,16-,19+,22?/m0/s1
InChIKeyJGCLNBPQEUPXAB-GCFDERSISA-N
MW556.54 g/mol
LogP3.99
Rot. Bonds3

About (4aS,5aR)-1,12,13-trihydroxy-3,14-dioxo-10-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide

(4aS,5aR)-1,12,13-trihydroxy-3,14-dioxo-10-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide (PubChem CID 70832158) has the molecular formula C29H27F3N2O6 and a molecular weight of 556.54 g/mol. Its IUPAC name is (4aS,5aR)-1,12,13-trihydroxy-3,14-dioxo-10-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide.

Molecular Properties

Compound Name(4aS,5aR)-1,12,13-trihydroxy-3,14-dioxo-10-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide
PubChem CID70832158
Molecular FormulaC29H27F3N2O6
Molecular Weight556.54 g/mol
Exact Mass556.18
IUPAC Name(4aS,5aR)-1,12,13-trihydroxy-3,14-dioxo-10-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide
SMILESNC(=O)C1=C(O)C2C(=O)C3=C(O)c4c(cc5ccc(CN6CCC[C@@H]6C(F)(F)F)cc5c4O)C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C29H27F3N2O6/c30-29(31,32)19-2-1-5-34(19)11-12-3-4-13-7-14-8-15-9-16-10-18(35)23(28(33)40)27(39)22(16)26(38)21(15)25(37)20(14)24(36)17(13)6-12/h3-4,6-7,15-16,19,22,36-37,39H,1-2,5,8-11H2,(H2,33,40)/t15-,16-,19+,22?/m0/s1
InChIKeyJGCLNBPQEUPXAB-GCFDERSISA-N
XLogP3.99
TPSA141.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.54
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4aS,5aR)-1,12,13-trihydroxy-3,14-dioxo-10-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide with MolForge

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Related Compounds

1,10,11-trihydroxy-3,12-dioxo-7-[4-(pyrrolidin-1-ylmethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 67557598
9-carbamoyl-4-(dimethylamino)-10,12-dihydroxy-8,11-dioxo-5,5a,6,6a,7,10a-hexahydrotetracene-1-carboxylic acid
CID 166899144
(4aS,5aR)-1,10,11-trihydroxy-7-[2-(4-methylphenyl)ethyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 163555865
1,10,11-trihydroxy-3,12-dioxo-7-[4-(trifluoromethyl)phenyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 162544181
(4S,4aR,5aR)-4-(dimethylamino)-3,12,13-trihydroxy-1,14-dioxo-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide
CID 163728857
(4aS,5aR,14aR)-10-[(2-fluoroethylamino)methyl]-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 88576278
3-acetyl-4,6,7-trihydroxy-8-(2-oxopropyl)-1,4a,11,11a,12,12a-hexahydrotetracene-2,5-dione
CID 118083202
1,10,11-trihydroxy-7-(methylamino)-3,12-dioxo-9-[(2,2,3,3,3-pentafluoropropylamino)methyl]-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 118083535
1,10,11-trihydroxy-7-[(E)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 136949856
(4S,4aS,5aR,14aR)-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-10-[(3-isocyanoazetidin-1-yl)methyl]-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 88572381
(4S,4aS,5aR,14aR)-10-[(3-cyanoazetidin-1-yl)methyl]-4-(dimethylamino)-1,12,13,14a-tetrahydroxy-3,14-dioxo-4a,5,5a,6-tetrahydro-4H-pentacene-2-carboxamide
CID 54734155
(6R)-1,10,11-trihydroxy-6-methyl-3,12-dioxo-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 146657226

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR)-1,12,13-trihydroxy-3,14-dioxo-10-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide?
The IUPAC name of (4aS,5aR)-1,12,13-trihydroxy-3,14-dioxo-10-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide (CID 70832158) is (4aS,5aR)-1,12,13-trihydroxy-3,14-dioxo-10-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide.
What is the SMILES notation for (4aS,5aR)-1,12,13-trihydroxy-3,14-dioxo-10-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide?
The canonical SMILES for (4aS,5aR)-1,12,13-trihydroxy-3,14-dioxo-10-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide is NC(=O)C1=C(O)C2C(=O)C3=C(O)c4c(cc5ccc(CN6CCC[C@@H]6C(F)(F)F)cc5c4O)C[C@H]3C[C@H]2CC1=O.
What is the InChIKey of (4aS,5aR)-1,12,13-trihydroxy-3,14-dioxo-10-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide?
The InChIKey is JGCLNBPQEUPXAB-GCFDERSISA-N. The full InChI is InChI=1S/C29H27F3N2O6/c30-29(31,32)19-2-1-5-34(19)11-12-3-4-13-7-14-8-15-9-16-10-18(35)23(28(33)40)27(39)22(16)26(38)21(15)25(37)20(14)24(36)17(13)6-12/h3-4,6-7,15-16,19,22,36-37,39H,1-2,5,8-11H2,(H2,33,40)/t15-,16-,19+,22?/m0/s1.
What are the key properties of (4aS,5aR)-1,12,13-trihydroxy-3,14-dioxo-10-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide?
(4aS,5aR)-1,12,13-trihydroxy-3,14-dioxo-10-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide has a molecular weight of 556.54 g/mol, XLogP of 3.99, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR)-1,12,13-trihydroxy-3,14-dioxo-10-[[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methyl]-4,4a,5,5a,6,14a-hexahydropentacene-2-carboxamide is sourced from PubChem (CID 70832158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).