(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C27H31FN4O9 — CID 56950966

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CN5CC[C@@H](O)C5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C27H31FN4O9/c1-31(2)20-13-6-10-5-12-14(28)7-15(30-16(34)9-32-4-3-11(33)8-32)21(35)18(12)22(36)17(10)24(38)27(13,41)25(39)19(23(20)37)26(29)40/h7,10-11,13,20,33,35-36,39,41H,3-6,8-9H2,1-2H3,(H2,29,40)(H,30,34)/t10-,11+,13-,20-,27-/m0/s1
InChIKeyAYSUQVGEDWNESX-DSSJOKRWSA-N
MW574.56 g/mol
LogP-0.89
Rot. Bonds5

About (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 56950966) has the molecular formula C27H31FN4O9 and a molecular weight of 574.56 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID56950966
Molecular FormulaC27H31FN4O9
Molecular Weight574.56 g/mol
Exact Mass574.21
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CN5CC[C@@H](O)C5)cc(F)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C27H31FN4O9/c1-31(2)20-13-6-10-5-12-14(28)7-15(30-16(34)9-32-4-3-11(33)8-32)21(35)18(12)22(36)17(10)24(38)27(13,41)25(39)19(23(20)37)26(29)40/h7,10-11,13,20,33,35-36,39,41H,3-6,8-9H2,1-2H3,(H2,29,40)(H,30,34)/t10-,11+,13-,20-,27-/m0/s1
InChIKeyAYSUQVGEDWNESX-DSSJOKRWSA-N
XLogP-0.89
TPSA213.96 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500574.56
LogP ≤ 5-0.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-3,12-dioxo-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-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 56950966) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CN5CC[C@@H](O)C5)cc(F)c4C[C@H]3C[C@@H]12.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is AYSUQVGEDWNESX-DSSJOKRWSA-N. The full InChI is InChI=1S/C27H31FN4O9/c1-31(2)20-13-6-10-5-12-14(28)7-15(30-16(34)9-32-4-3-11(33)8-32)21(35)18(12)22(36)17(10)24(38)27(13,41)25(39)19(23(20)37)26(29)40/h7,10-11,13,20,33,35-36,39,41H,3-6,8-9H2,1-2H3,(H2,29,40)(H,30,34)/t10-,11+,13-,20-,27-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 574.56 g/mol, XLogP of -0.89, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[[2-[(3R)-3-hydroxypyrrolidin-1-yl]acetyl]amino]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 56950966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).