(4S,4aS,5aR,12aR)-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H32F3N3O7 — CID 162423126

IUPAC(4S,4aS,5aR,12aR)-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCN(CC)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc([C@@H]5CCCN5)c(C(F)(F)F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C28H32F3N3O7/c1-3-34(4-2)21-14-9-11-8-13-18(16(35)10-12(15-6-5-7-33-15)20(13)28(29,30)31)22(36)17(11)24(38)27(14,41)25(39)19(23(21)37)26(32)40/h10-11,14-15,21,33,35-36,39,41H,3-9H2,1-2H3,(H2,32,40)/t11-,14-,15-,21-,27-/m0/s1
InChIKeySRAXMTXWTUABCM-DOYYSQEVSA-N
MW579.57 g/mol
LogP2.19
Rot. Bonds5

About (4S,4aS,5aR,12aR)-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 162423126) has the molecular formula C28H32F3N3O7 and a molecular weight of 579.57 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID162423126
Molecular FormulaC28H32F3N3O7
Molecular Weight579.57 g/mol
Exact Mass579.22
IUPAC Name(4S,4aS,5aR,12aR)-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCN(CC)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc([C@@H]5CCCN5)c(C(F)(F)F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C28H32F3N3O7/c1-3-34(4-2)21-14-9-11-8-13-18(16(35)10-12(15-6-5-7-33-15)20(13)28(29,30)31)22(36)17(11)24(38)27(14,41)25(39)19(23(21)37)26(32)40/h10-11,14-15,21,33,35-36,39,41H,3-9H2,1-2H3,(H2,32,40)/t11-,14-,15-,21-,27-/m0/s1
InChIKeySRAXMTXWTUABCM-DOYYSQEVSA-N
XLogP2.19
TPSA173.42 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.57
LogP ≤ 52.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5aR,12aR)-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 162423126) is (4S,4aS,5aR,12aR)-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCN(CC)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc([C@@H]5CCCN5)c(C(F)(F)F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is SRAXMTXWTUABCM-DOYYSQEVSA-N. The full InChI is InChI=1S/C28H32F3N3O7/c1-3-34(4-2)21-14-9-11-8-13-18(16(35)10-12(15-6-5-7-33-15)20(13)28(29,30)31)22(36)17(11)24(38)27(14,41)25(39)19(23(21)37)26(32)40/h10-11,14-15,21,33,35-36,39,41H,3-9H2,1-2H3,(H2,32,40)/t11-,14-,15-,21-,27-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 579.57 g/mol, XLogP of 2.19, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-[(2S)-pyrrolidin-2-yl]-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 162423126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).