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

C29H36FN5O8 — CID 54741266

IUPAC(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1CCN(CC(=O)Nc2cc(F)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)C1
InChIInChI=1S/C29H36FN5O8/c1-33(2)13-5-6-35(10-13)11-18(36)32-17-9-16(30)14-7-12-8-15-22(34(3)4)25(39)21(28(31)42)27(41)29(15,43)26(40)19(12)24(38)20(14)23(17)37/h9,12-13,15,22,37-38,41,43H,5-8,10-11H2,1-4H3,(H2,31,42)(H,32,36)/t12-,13+,15-,22-,29-/m0/s1
InChIKeySHSFUBXYSOBQTA-YXZHNGSPSA-N
MW601.63 g/mol
LogP-0.32
Rot. Bonds6

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

(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 54741266) has the molecular formula C29H36FN5O8 and a molecular weight of 601.63 g/mol. Its IUPAC name is (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID54741266
Molecular FormulaC29H36FN5O8
Molecular Weight601.63 g/mol
Exact Mass601.25
IUPAC Name(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCN(C)[C@@H]1CCN(CC(=O)Nc2cc(F)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)C1
InChIInChI=1S/C29H36FN5O8/c1-33(2)13-5-6-35(10-13)11-18(36)32-17-9-16(30)14-7-12-8-15-22(34(3)4)25(39)21(28(31)42)27(41)29(15,43)26(40)19(12)24(38)20(14)23(17)37/h9,12-13,15,22,37-38,41,43H,5-8,10-11H2,1-4H3,(H2,31,42)(H,32,36)/t12-,13+,15-,22-,29-/m0/s1
InChIKeySHSFUBXYSOBQTA-YXZHNGSPSA-N
XLogP-0.32
TPSA196.97 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.63
LogP ≤ 5-0.32
H-Bond Donors ≤ 56
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)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-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)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 54741266) is (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)[C@@H]1CCN(CC(=O)Nc2cc(F)c3c(c2O)C(O)=C2C(=O)[C@]4(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]4C[C@@H]2C3)C1.
What is the InChIKey of (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is SHSFUBXYSOBQTA-YXZHNGSPSA-N. The full InChI is InChI=1S/C29H36FN5O8/c1-33(2)13-5-6-35(10-13)11-18(36)32-17-9-16(30)14-7-12-8-15-22(34(3)4)25(39)21(28(31)42)27(41)29(15,43)26(40)19(12)24(38)20(14)23(17)37/h9,12-13,15,22,37-38,41,43H,5-8,10-11H2,1-4H3,(H2,31,42)(H,32,36)/t12-,13+,15-,22-,29-/m0/s1.
What are the key properties of (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 601.63 g/mol, XLogP of -0.32, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5aR,12aR)-4-(dimethylamino)-9-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetyl]amino]-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 54741266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).