(5R,9S,10S,12R)-2,5,6,25-tetrahydroxy-9-(2-hydroxyethylamino)-18-methyl-4,8-dioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide

C28H31F3N4O9 — CID 121287973

IUPAC(5R,9S,10S,12R)-2,5,6,25-tetrahydroxy-9-(2-hydroxyethylamino)-18-methyl-4,8-dioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide
SMILESCN1CCC2CNc3c(O)c4c(c(OC(F)(F)F)c3C21)C[C@H]1C[C@H]2[C@H](NCCO)C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C1=C4O
InChIInChI=1S/C28H31F3N4O9/c1-35-4-2-9-8-34-18-15(19(9)35)23(44-28(29,30)31)11-6-10-7-12-17(33-3-5-36)22(39)16(26(32)42)25(41)27(12,43)24(40)13(10)20(37)14(11)21(18)38/h9-10,12,17,19,33-34,36-38,41,43H,2-8H2,1H3,(H2,32,42)/t9?,10-,12-,17-,19?,27-/m0/s1
InChIKeyYEERZSFMXNVPKY-OVXXRFKOSA-N
MW624.57 g/mol
LogP0.30
Rot. Bonds5

About (5R,9S,10S,12R)-2,5,6,25-tetrahydroxy-9-(2-hydroxyethylamino)-18-methyl-4,8-dioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide

(5R,9S,10S,12R)-2,5,6,25-tetrahydroxy-9-(2-hydroxyethylamino)-18-methyl-4,8-dioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide (PubChem CID 121287973) has the molecular formula C28H31F3N4O9 and a molecular weight of 624.57 g/mol. Its IUPAC name is (5R,9S,10S,12R)-2,5,6,25-tetrahydroxy-9-(2-hydroxyethylamino)-18-methyl-4,8-dioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide.

Molecular Properties

Compound Name(5R,9S,10S,12R)-2,5,6,25-tetrahydroxy-9-(2-hydroxyethylamino)-18-methyl-4,8-dioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide
PubChem CID121287973
Molecular FormulaC28H31F3N4O9
Molecular Weight624.57 g/mol
Exact Mass624.20
IUPAC Name(5R,9S,10S,12R)-2,5,6,25-tetrahydroxy-9-(2-hydroxyethylamino)-18-methyl-4,8-dioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide
SMILESCN1CCC2CNc3c(O)c4c(c(OC(F)(F)F)c3C21)C[C@H]1C[C@H]2[C@H](NCCO)C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C1=C4O
InChIInChI=1S/C28H31F3N4O9/c1-35-4-2-9-8-34-18-15(19(9)35)23(44-28(29,30)31)11-6-10-7-12-17(33-3-5-36)22(39)16(26(32)42)25(41)27(12,43)24(40)13(10)20(37)14(11)21(18)38/h9-10,12,17,19,33-34,36-38,41,43H,2-8H2,1H3,(H2,32,42)/t9?,10-,12-,17-,19?,27-/m0/s1
InChIKeyYEERZSFMXNVPKY-OVXXRFKOSA-N
XLogP0.30
TPSA214.91 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500624.57
LogP ≤ 50.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (5R,9S,10S,12R)-2,5,6,25-tetrahydroxy-9-(2-hydroxyethylamino)-18-methyl-4,8-dioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-9-amino-4-(azetidin-1-yl)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;(4S,4aS,5aR,12aR)-9-amino-4-(3-chloropropylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 157263765
(4S,4aS,5aR,12aR)-4-(ethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 167336068
(4R,4aS,5aR,12aR)-7,9-diamino-1,10,11,12a-tetrahydroxy-4-(hydroxymethylamino)-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118656041
(5R,9S,10S,12R,17S,21S)-9-(dimethylamino)-15-fluoro-2,5,6,25-tetrahydroxy-18,21-dimethyl-4,8-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide
CID 122179208
(4S,4aS,5aR,12aR)-4-(ethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 167335834
(6aR,7aS,8S,11aR)-3-butyl-8-(ethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide
CID 149189176
(2S)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-1-methylazetidine-2-carboxamide;methanesulfonic acid
CID 56949886
(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
(3R,5S,6S,10R,19R)-6-(dimethylamino)-23-fluoro-9,10,13,15-tetrahydroxy-19,20-dimethyl-7,11,18-trioxo-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),8,12,15,22-pentaene-8-carboxamide
CID 54726626
(6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-9,12-dioxo-4-pyrrolidin-1-yl-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide
CID 121288140
(4S,4aS,5aR,12aR)-9-[[2-(butylamino)acetyl]amino]-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethoxy)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54732654
(4S,4aS,5aR,12aR)-9-(3-butyl-2,5-dioxoimidazolidin-1-yl)-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4-(propylamino)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 146374268

Frequently Asked Questions

What is the IUPAC name of (5R,9S,10S,12R)-2,5,6,25-tetrahydroxy-9-(2-hydroxyethylamino)-18-methyl-4,8-dioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide?
The IUPAC name of (5R,9S,10S,12R)-2,5,6,25-tetrahydroxy-9-(2-hydroxyethylamino)-18-methyl-4,8-dioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide (CID 121287973) is (5R,9S,10S,12R)-2,5,6,25-tetrahydroxy-9-(2-hydroxyethylamino)-18-methyl-4,8-dioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide.
What is the SMILES notation for (5R,9S,10S,12R)-2,5,6,25-tetrahydroxy-9-(2-hydroxyethylamino)-18-methyl-4,8-dioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide?
The canonical SMILES for (5R,9S,10S,12R)-2,5,6,25-tetrahydroxy-9-(2-hydroxyethylamino)-18-methyl-4,8-dioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide is CN1CCC2CNc3c(O)c4c(c(OC(F)(F)F)c3C21)C[C@H]1C[C@H]2[C@H](NCCO)C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C1=C4O.
What is the InChIKey of (5R,9S,10S,12R)-2,5,6,25-tetrahydroxy-9-(2-hydroxyethylamino)-18-methyl-4,8-dioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide?
The InChIKey is YEERZSFMXNVPKY-OVXXRFKOSA-N. The full InChI is InChI=1S/C28H31F3N4O9/c1-35-4-2-9-8-34-18-15(19(9)35)23(44-28(29,30)31)11-6-10-7-12-17(33-3-5-36)22(39)16(26(32)42)25(41)27(12,43)24(40)13(10)20(37)14(11)21(18)38/h9-10,12,17,19,33-34,36-38,41,43H,2-8H2,1H3,(H2,32,42)/t9?,10-,12-,17-,19?,27-/m0/s1.
What are the key properties of (5R,9S,10S,12R)-2,5,6,25-tetrahydroxy-9-(2-hydroxyethylamino)-18-methyl-4,8-dioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide?
(5R,9S,10S,12R)-2,5,6,25-tetrahydroxy-9-(2-hydroxyethylamino)-18-methyl-4,8-dioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide has a molecular weight of 624.57 g/mol, XLogP of 0.30, 5 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9S,10S,12R)-2,5,6,25-tetrahydroxy-9-(2-hydroxyethylamino)-18-methyl-4,8-dioxo-15-(trifluoromethoxy)-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide is sourced from PubChem (CID 121287973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).