(1S,4aR,11aR,12aS)-3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-9-pyrrolidin-2-yl-10-(trifluoromethyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

C25H25F3N2O7 — CID 121288150

IUPAC(1S,4aR,11aR,12aS)-3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-9-pyrrolidin-2-yl-10-(trifluoromethyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
SMILESCC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(C5CCCN5)c(C(F)(F)F)c4C[C@H]3C[C@H]2[C@H](N)C1=O
InChIInChI=1S/C25H25F3N2O7/c1-8(31)15-21(34)19(29)12-6-9-5-11-17(20(33)16(9)23(36)24(12,37)22(15)35)14(32)7-10(13-3-2-4-30-13)18(11)25(26,27)28/h7,9,12-13,19,30,32-33,35,37H,2-6,29H2,1H3/t9-,12-,13?,19-,24+/m0/s1
InChIKeyVLYXIEUKDXPIJW-LDJFQXNPSA-N
MW522.48 g/mol
LogP1.91
Rot. Bonds2

About (1S,4aR,11aR,12aS)-3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-9-pyrrolidin-2-yl-10-(trifluoromethyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

(1S,4aR,11aR,12aS)-3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-9-pyrrolidin-2-yl-10-(trifluoromethyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (PubChem CID 121288150) has the molecular formula C25H25F3N2O7 and a molecular weight of 522.48 g/mol. Its IUPAC name is (1S,4aR,11aR,12aS)-3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-9-pyrrolidin-2-yl-10-(trifluoromethyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

Molecular Properties

Compound Name(1S,4aR,11aR,12aS)-3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-9-pyrrolidin-2-yl-10-(trifluoromethyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
PubChem CID121288150
Molecular FormulaC25H25F3N2O7
Molecular Weight522.48 g/mol
Exact Mass522.16
IUPAC Name(1S,4aR,11aR,12aS)-3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-9-pyrrolidin-2-yl-10-(trifluoromethyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
SMILESCC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(C5CCCN5)c(C(F)(F)F)c4C[C@H]3C[C@H]2[C@H](N)C1=O
InChIInChI=1S/C25H25F3N2O7/c1-8(31)15-21(34)19(29)12-6-9-5-11-17(20(33)16(9)23(36)24(12,37)22(15)35)14(32)7-10(13-3-2-4-30-13)18(11)25(26,27)28/h7,9,12-13,19,30,32-33,35,37H,2-6,29H2,1H3/t9-,12-,13?,19-,24+/m0/s1
InChIKeyVLYXIEUKDXPIJW-LDJFQXNPSA-N
XLogP1.91
TPSA170.18 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.48
LogP ≤ 51.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,4aR,11aR,12aS)-3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-9-pyrrolidin-2-yl-10-(trifluoromethyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aR,11aR,12aS)-3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-9-pyrrolidin-2-yl-10-(trifluoromethyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The IUPAC name of (1S,4aR,11aR,12aS)-3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-9-pyrrolidin-2-yl-10-(trifluoromethyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (CID 121288150) is (1S,4aR,11aR,12aS)-3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-9-pyrrolidin-2-yl-10-(trifluoromethyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.
What is the SMILES notation for (1S,4aR,11aR,12aS)-3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-9-pyrrolidin-2-yl-10-(trifluoromethyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The canonical SMILES for (1S,4aR,11aR,12aS)-3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-9-pyrrolidin-2-yl-10-(trifluoromethyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(C5CCCN5)c(C(F)(F)F)c4C[C@H]3C[C@H]2[C@H](N)C1=O.
What is the InChIKey of (1S,4aR,11aR,12aS)-3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-9-pyrrolidin-2-yl-10-(trifluoromethyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The InChIKey is VLYXIEUKDXPIJW-LDJFQXNPSA-N. The full InChI is InChI=1S/C25H25F3N2O7/c1-8(31)15-21(34)19(29)12-6-9-5-11-17(20(33)16(9)23(36)24(12,37)22(15)35)14(32)7-10(13-3-2-4-30-13)18(11)25(26,27)28/h7,9,12-13,19,30,32-33,35,37H,2-6,29H2,1H3/t9-,12-,13?,19-,24+/m0/s1.
What are the key properties of (1S,4aR,11aR,12aS)-3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-9-pyrrolidin-2-yl-10-(trifluoromethyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
(1S,4aR,11aR,12aS)-3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-9-pyrrolidin-2-yl-10-(trifluoromethyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione has a molecular weight of 522.48 g/mol, XLogP of 1.91, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,11aR,12aS)-3-acetyl-1-amino-4,4a,6,7-tetrahydroxy-9-pyrrolidin-2-yl-10-(trifluoromethyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is sourced from PubChem (CID 121288150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).