(3R,6S,10R)-5-ethyl-7,10,13,15-tetrahydroxy-9-imino-11-oxo-17-pyrrolidin-2-yl-18-(trifluoromethyl)-5-azapentacyclo[10.8.0.03,6.03,10.014,19]icosa-7,12,14,16,18-pentaene-8-carboxamide

C27H29F3N4O6 — CID 162572727

IUPAC(3R,6S,10R)-5-ethyl-7,10,13,15-tetrahydroxy-9-imino-11-oxo-17-pyrrolidin-2-yl-18-(trifluoromethyl)-5-azapentacyclo[10.8.0.03,6.03,10.014,19]icosa-7,12,14,16,18-pentaene-8-carboxamide
SMILES[H]/N=C1\C(C(N)=O)=C(O)[C@H]2N(CC)C[C@]23CC2Cc4c(c(O)cc(C5CCCN5)c4C(F)(F)F)C(O)=C2C(=O)[C@]13O
InChIInChI=1S/C27H29F3N4O6/c1-2-34-9-25-8-10-6-12-16(14(35)7-11(13-4-3-5-33-13)18(12)27(28,29)30)19(36)15(10)23(38)26(25,40)21(31)17(24(32)39)20(37)22(25)34/h7,10,13,22,31,33,35-37,40H,2-6,8-9H2,1H3,(H2,32,39)/b31-21+/t10?,13?,22-,25-,26-/m1/s1
InChIKeyGQRYQAMNOOAHRU-VWRUTOBFSA-N
MW562.55 g/mol
LogP2.00
Rot. Bonds3

About (3R,6S,10R)-5-ethyl-7,10,13,15-tetrahydroxy-9-imino-11-oxo-17-pyrrolidin-2-yl-18-(trifluoromethyl)-5-azapentacyclo[10.8.0.03,6.03,10.014,19]icosa-7,12,14,16,18-pentaene-8-carboxamide

(3R,6S,10R)-5-ethyl-7,10,13,15-tetrahydroxy-9-imino-11-oxo-17-pyrrolidin-2-yl-18-(trifluoromethyl)-5-azapentacyclo[10.8.0.03,6.03,10.014,19]icosa-7,12,14,16,18-pentaene-8-carboxamide (PubChem CID 162572727) has the molecular formula C27H29F3N4O6 and a molecular weight of 562.55 g/mol. Its IUPAC name is (3R,6S,10R)-5-ethyl-7,10,13,15-tetrahydroxy-9-imino-11-oxo-17-pyrrolidin-2-yl-18-(trifluoromethyl)-5-azapentacyclo[10.8.0.03,6.03,10.014,19]icosa-7,12,14,16,18-pentaene-8-carboxamide.

Molecular Properties

Compound Name(3R,6S,10R)-5-ethyl-7,10,13,15-tetrahydroxy-9-imino-11-oxo-17-pyrrolidin-2-yl-18-(trifluoromethyl)-5-azapentacyclo[10.8.0.03,6.03,10.014,19]icosa-7,12,14,16,18-pentaene-8-carboxamide
PubChem CID162572727
Molecular FormulaC27H29F3N4O6
Molecular Weight562.55 g/mol
Exact Mass562.20
IUPAC Name(3R,6S,10R)-5-ethyl-7,10,13,15-tetrahydroxy-9-imino-11-oxo-17-pyrrolidin-2-yl-18-(trifluoromethyl)-5-azapentacyclo[10.8.0.03,6.03,10.014,19]icosa-7,12,14,16,18-pentaene-8-carboxamide
SMILES[H]/N=C1\C(C(N)=O)=C(O)[C@H]2N(CC)C[C@]23CC2Cc4c(c(O)cc(C5CCCN5)c4C(F)(F)F)C(O)=C2C(=O)[C@]13O
InChIInChI=1S/C27H29F3N4O6/c1-2-34-9-25-8-10-6-12-16(14(35)7-11(13-4-3-5-33-13)18(12)27(28,29)30)19(36)15(10)23(38)26(25,40)21(31)17(24(32)39)20(37)22(25)34/h7,10,13,22,31,33,35-37,40H,2-6,8-9H2,1H3,(H2,32,39)/b31-21+/t10?,13?,22-,25-,26-/m1/s1
InChIKeyGQRYQAMNOOAHRU-VWRUTOBFSA-N
XLogP2.00
TPSA180.20 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.55
LogP ≤ 52.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3R,6S,10R)-5-ethyl-7,10,13,15-tetrahydroxy-9-imino-11-oxo-17-pyrrolidin-2-yl-18-(trifluoromethyl)-5-azapentacyclo[10.8.0.03,6.03,10.014,19]icosa-7,12,14,16,18-pentaene-8-carboxamide with MolForge

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Related Compounds

(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
(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
(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
(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
(4S,4aS,5aR,12aR)-8-[(2S)-1-benzylpyrrolidin-2-yl]-4-(diethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 167335981
(4S,5aR,12aR)-8-[[cyclopropylmethyl(propyl)amino]methyl]-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137103812
(4S,4aS,5aR,12aR)-4-(dimethylamino)-8-[[[(2R)-3,3-dimethylbutan-2-yl]-methylamino]methyl]-3,10,11,12a-tetrahydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137103836
(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
(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
(4R,4aR,5aS,12aS)-4-amino-8-[(2R)-1-ethylpyrrolidin-2-yl]-1,10,11,12a-tetrahydroxy-7-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 167335847
(4aS,12aR)-8-[[(3R)-3-acetamidopyrrolidin-1-yl]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(trifluoromethyl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126598278
(5aR)-8-(1-aminobutyl)-4-(diethylamino)-3,10,11-trihydroxy-1-imino-12-oxo-7-(trifluoromethyl)-4,4a,5,5a,6,12a-hexahydrotetracene-2-carboxamide
CID 138509381

Frequently Asked Questions

What is the IUPAC name of (3R,6S,10R)-5-ethyl-7,10,13,15-tetrahydroxy-9-imino-11-oxo-17-pyrrolidin-2-yl-18-(trifluoromethyl)-5-azapentacyclo[10.8.0.03,6.03,10.014,19]icosa-7,12,14,16,18-pentaene-8-carboxamide?
The IUPAC name of (3R,6S,10R)-5-ethyl-7,10,13,15-tetrahydroxy-9-imino-11-oxo-17-pyrrolidin-2-yl-18-(trifluoromethyl)-5-azapentacyclo[10.8.0.03,6.03,10.014,19]icosa-7,12,14,16,18-pentaene-8-carboxamide (CID 162572727) is (3R,6S,10R)-5-ethyl-7,10,13,15-tetrahydroxy-9-imino-11-oxo-17-pyrrolidin-2-yl-18-(trifluoromethyl)-5-azapentacyclo[10.8.0.03,6.03,10.014,19]icosa-7,12,14,16,18-pentaene-8-carboxamide.
What is the SMILES notation for (3R,6S,10R)-5-ethyl-7,10,13,15-tetrahydroxy-9-imino-11-oxo-17-pyrrolidin-2-yl-18-(trifluoromethyl)-5-azapentacyclo[10.8.0.03,6.03,10.014,19]icosa-7,12,14,16,18-pentaene-8-carboxamide?
The canonical SMILES for (3R,6S,10R)-5-ethyl-7,10,13,15-tetrahydroxy-9-imino-11-oxo-17-pyrrolidin-2-yl-18-(trifluoromethyl)-5-azapentacyclo[10.8.0.03,6.03,10.014,19]icosa-7,12,14,16,18-pentaene-8-carboxamide is [H]/N=C1\C(C(N)=O)=C(O)[C@H]2N(CC)C[C@]23CC2Cc4c(c(O)cc(C5CCCN5)c4C(F)(F)F)C(O)=C2C(=O)[C@]13O.
What is the InChIKey of (3R,6S,10R)-5-ethyl-7,10,13,15-tetrahydroxy-9-imino-11-oxo-17-pyrrolidin-2-yl-18-(trifluoromethyl)-5-azapentacyclo[10.8.0.03,6.03,10.014,19]icosa-7,12,14,16,18-pentaene-8-carboxamide?
The InChIKey is GQRYQAMNOOAHRU-VWRUTOBFSA-N. The full InChI is InChI=1S/C27H29F3N4O6/c1-2-34-9-25-8-10-6-12-16(14(35)7-11(13-4-3-5-33-13)18(12)27(28,29)30)19(36)15(10)23(38)26(25,40)21(31)17(24(32)39)20(37)22(25)34/h7,10,13,22,31,33,35-37,40H,2-6,8-9H2,1H3,(H2,32,39)/b31-21+/t10?,13?,22-,25-,26-/m1/s1.
What are the key properties of (3R,6S,10R)-5-ethyl-7,10,13,15-tetrahydroxy-9-imino-11-oxo-17-pyrrolidin-2-yl-18-(trifluoromethyl)-5-azapentacyclo[10.8.0.03,6.03,10.014,19]icosa-7,12,14,16,18-pentaene-8-carboxamide?
(3R,6S,10R)-5-ethyl-7,10,13,15-tetrahydroxy-9-imino-11-oxo-17-pyrrolidin-2-yl-18-(trifluoromethyl)-5-azapentacyclo[10.8.0.03,6.03,10.014,19]icosa-7,12,14,16,18-pentaene-8-carboxamide has a molecular weight of 562.55 g/mol, XLogP of 2.00, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,10R)-5-ethyl-7,10,13,15-tetrahydroxy-9-imino-11-oxo-17-pyrrolidin-2-yl-18-(trifluoromethyl)-5-azapentacyclo[10.8.0.03,6.03,10.014,19]icosa-7,12,14,16,18-pentaene-8-carboxamide is sourced from PubChem (CID 162572727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).