(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C23H21F4NO8S — CID 58648021

IUPAC(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(F)(SC[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21)C(F)(F)F
InChIInChI=1S/C23H21F4NO8S/c1-21(24,23(25,26)27)37-6-8-7-3-2-4-10(29)12(7)17(32)15-13(8)16(31)9-5-11(30)14(20(28)35)18(33)22(9,36)19(15)34/h2-4,8-9,13,16,29,31-33,36H,5-6H2,1H3,(H2,28,35)/t8-,9+,13+,16+,21?,22+/m0/s1
InChIKeyANFMRCBRDNIQRK-QOMRIEQGSA-N
MW547.48 g/mol
LogP1.92
Rot. Bonds4

About (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58648021) has the molecular formula C23H21F4NO8S and a molecular weight of 547.48 g/mol. Its IUPAC name is (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID58648021
Molecular FormulaC23H21F4NO8S
Molecular Weight547.48 g/mol
Exact Mass547.09
IUPAC Name(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCC(F)(SC[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21)C(F)(F)F
InChIInChI=1S/C23H21F4NO8S/c1-21(24,23(25,26)27)37-6-8-7-3-2-4-10(29)12(7)17(32)15-13(8)16(31)9-5-11(30)14(20(28)35)18(33)22(9,36)19(15)34/h2-4,8-9,13,16,29,31-33,36H,5-6H2,1H3,(H2,28,35)/t8-,9+,13+,16+,21?,22+/m0/s1
InChIKeyANFMRCBRDNIQRK-QOMRIEQGSA-N
XLogP1.92
TPSA178.38 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.48
LogP ≤ 51.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

Metastat
CID 54678924
4-Des-dimethylaminotetracycline
CID 54679182
(4S,5S,6R,12aR)-6-(cyclopentylsulfanylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54713396
(4S,4aS,5aS,6S,12aR)-1,6,10,11,12a-pentahydroxy-4,6-dimethyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
CID 59512779
(4S,5S,6R,12aR)-6-(cyclohexylsulfanylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54684149
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(propylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54691814
(4S,5S,6R,12aR)-6-(tert-butylsulfanylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54703276
(4S,5S,6R,12aR)-6-(benzylsulfinylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54705042
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-(3-methylbutylsulfanylmethyl)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54713397
(4S,5S,6R,12aR)-6-(3-chloropropylsulfanylmethyl)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54713398
(4S,5S,6R,12aR)-4-(dimethylamino)-6-(ethylsulfanylmethyl)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54719870
(4S,5S,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(propan-2-ylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54720445

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58648021) is (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CC(F)(SC[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)C[C@@H]3[C@@H](O)[C@@H]21)C(F)(F)F.
What is the InChIKey of (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is ANFMRCBRDNIQRK-QOMRIEQGSA-N. The full InChI is InChI=1S/C23H21F4NO8S/c1-21(24,23(25,26)27)37-6-8-7-3-2-4-10(29)12(7)17(32)15-13(8)16(31)9-5-11(30)14(20(28)35)18(33)22(9,36)19(15)34/h2-4,8-9,13,16,29,31-33,36H,5-6H2,1H3,(H2,28,35)/t8-,9+,13+,16+,21?,22+/m0/s1.
What are the key properties of (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 547.48 g/mol, XLogP of 1.92, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aR,6R,12aR)-1,5,10,11,12a-pentahydroxy-3,12-dioxo-6-(1,1,1,2-tetrafluoropropan-2-ylsulfanylmethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58648021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).