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

C23H24FNO6 — CID 138509315

IUPAC(4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-9-pyrrolidin-2-yl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
SMILESCC1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(C5CCCN5)c(F)c4CC3C[C@H]2CC1=O
InChIInChI=1S/C23H24FNO6/c1-9-15(26)7-11-5-10-6-13-18(20(28)17(10)22(30)23(11,31)21(9)29)16(27)8-12(19(13)24)14-3-2-4-25-14/h8,10-11,14,25,27-29,31H,2-7H2,1H3/t10?,11-,14?,23+/m0/s1
InChIKeyZFVNWRBHDIAWPW-ASGLOOEHSA-N
MW429.44 g/mol
LogP2.52
Rot. Bonds1

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

(4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-9-pyrrolidin-2-yl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (PubChem CID 138509315) has the molecular formula C23H24FNO6 and a molecular weight of 429.44 g/mol. Its IUPAC name is (4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-9-pyrrolidin-2-yl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

Molecular Properties

Compound Name(4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-9-pyrrolidin-2-yl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
PubChem CID138509315
Molecular FormulaC23H24FNO6
Molecular Weight429.44 g/mol
Exact Mass429.16
IUPAC Name(4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-9-pyrrolidin-2-yl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
SMILESCC1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(C5CCCN5)c(F)c4CC3C[C@H]2CC1=O
InChIInChI=1S/C23H24FNO6/c1-9-15(26)7-11-5-10-6-13-18(20(28)17(10)22(30)23(11,31)21(9)29)16(27)8-12(19(13)24)14-3-2-4-25-14/h8,10-11,14,25,27-29,31H,2-7H2,1H3/t10?,11-,14?,23+/m0/s1
InChIKeyZFVNWRBHDIAWPW-ASGLOOEHSA-N
XLogP2.52
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 52.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(4aS,12aR)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-8-pyrrolidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 138509419
(4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-8-(methylamino)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 138509366
(4S,4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-8-pyrrolidin-2-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 56836224
(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
(4aR,12aS)-4,4a,6,7-tetrahydroxy-3-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione;formamide
CID 145466837
(4S,4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-4-(3-hydroxypropylamino)-3,12-dioxo-8-pyrrolidin-2-yl-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 73388190
1-[[(6aR,10aS)-8-carbamoyl-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracen-2-yl]methyl]piperidine-4-carboxamide
CID 126596668
(4aS,12aR)-8-[[[(2S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]methyl]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126597744
(4S,4aS,5aR,12aR)-4-(azetidin-1-yl)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-8-pyrrolidin-2-yl-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 138509470
(4aS,5aR,12aR)-7-cyclobutyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229495
(4S,4aS,5aR,12aR)-4-amino-7-fluoro-1,10,11,12a-tetrahydroxy-8-(1-methylpyrrolidin-2-yl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 73387760
(4aS,11aS,12aR)-3,10-diacetyl-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 122680006

Frequently Asked Questions

What is the IUPAC name of (4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-9-pyrrolidin-2-yl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The IUPAC name of (4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-9-pyrrolidin-2-yl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (CID 138509315) is (4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-9-pyrrolidin-2-yl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.
What is the SMILES notation for (4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-9-pyrrolidin-2-yl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The canonical SMILES for (4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-9-pyrrolidin-2-yl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is CC1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cc(C5CCCN5)c(F)c4CC3C[C@H]2CC1=O.
What is the InChIKey of (4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-9-pyrrolidin-2-yl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The InChIKey is ZFVNWRBHDIAWPW-ASGLOOEHSA-N. The full InChI is InChI=1S/C23H24FNO6/c1-9-15(26)7-11-5-10-6-13-18(20(28)17(10)22(30)23(11,31)21(9)29)16(27)8-12(19(13)24)14-3-2-4-25-14/h8,10-11,14,25,27-29,31H,2-7H2,1H3/t10?,11-,14?,23+/m0/s1.
What are the key properties of (4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-9-pyrrolidin-2-yl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
(4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-9-pyrrolidin-2-yl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione has a molecular weight of 429.44 g/mol, XLogP of 2.52, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,12aS)-10-fluoro-4,4a,6,7-tetrahydroxy-3-methyl-9-pyrrolidin-2-yl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is sourced from PubChem (CID 138509315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).