(6S,10S,11S,13R)-16-chloro-17-[[cyclohexyl(ethyl)amino]methyl]-10-(dimethylamino)-9,19-dihydroxy-21-oxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,8,15,17,19-pentaene-8-carboxamide

C31H40ClN3O6 — CID 126663946

IUPAC(6S,10S,11S,13R)-16-chloro-17-[[cyclohexyl(ethyl)amino]methyl]-10-(dimethylamino)-9,19-dihydroxy-21-oxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,8,15,17,19-pentaene-8-carboxamide
SMILESCCN(Cc1cc(O)c2c(c1Cl)C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C[C@]34OCOC4=C1C2=O)C1CCCCC1
InChIInChI=1S/C31H40ClN3O6/c1-4-35(18-8-6-5-7-9-18)14-17-12-22(36)24-19(25(17)32)10-16-11-21-26(34(2)3)27(37)20(30(33)39)13-31(21)29(40-15-41-31)23(16)28(24)38/h12,16,18,21,26,36-37H,4-11,13-15H2,1-3H3,(H2,33,39)/t16-,21-,26-,31-/m0/s1
InChIKeyWZIBUUZKQDUUKW-SMAJLVPKSA-N
MW586.13 g/mol
LogP4.20
Rot. Bonds6

About (6S,10S,11S,13R)-16-chloro-17-[[cyclohexyl(ethyl)amino]methyl]-10-(dimethylamino)-9,19-dihydroxy-21-oxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,8,15,17,19-pentaene-8-carboxamide

(6S,10S,11S,13R)-16-chloro-17-[[cyclohexyl(ethyl)amino]methyl]-10-(dimethylamino)-9,19-dihydroxy-21-oxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,8,15,17,19-pentaene-8-carboxamide (PubChem CID 126663946) has the molecular formula C31H40ClN3O6 and a molecular weight of 586.13 g/mol. Its IUPAC name is (6S,10S,11S,13R)-16-chloro-17-[[cyclohexyl(ethyl)amino]methyl]-10-(dimethylamino)-9,19-dihydroxy-21-oxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,8,15,17,19-pentaene-8-carboxamide.

Molecular Properties

Compound Name(6S,10S,11S,13R)-16-chloro-17-[[cyclohexyl(ethyl)amino]methyl]-10-(dimethylamino)-9,19-dihydroxy-21-oxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,8,15,17,19-pentaene-8-carboxamide
PubChem CID126663946
Molecular FormulaC31H40ClN3O6
Molecular Weight586.13 g/mol
Exact Mass585.26
IUPAC Name(6S,10S,11S,13R)-16-chloro-17-[[cyclohexyl(ethyl)amino]methyl]-10-(dimethylamino)-9,19-dihydroxy-21-oxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,8,15,17,19-pentaene-8-carboxamide
SMILESCCN(Cc1cc(O)c2c(c1Cl)C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C[C@]34OCOC4=C1C2=O)C1CCCCC1
InChIInChI=1S/C31H40ClN3O6/c1-4-35(18-8-6-5-7-9-18)14-17-12-22(36)24-19(25(17)32)10-16-11-21-26(34(2)3)27(37)20(30(33)39)13-31(21)29(40-15-41-31)23(16)28(24)38/h12,16,18,21,26,36-37H,4-11,13-15H2,1-3H3,(H2,33,39)/t16-,21-,26-,31-/m0/s1
InChIKeyWZIBUUZKQDUUKW-SMAJLVPKSA-N
XLogP4.20
TPSA125.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.13
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (6S,10S,11S,13R)-16-chloro-17-[[cyclohexyl(ethyl)amino]methyl]-10-(dimethylamino)-9,19-dihydroxy-21-oxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,8,15,17,19-pentaene-8-carboxamide with MolForge

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Related Compounds

(4S,4aS,5aR,12aR)-8-[[cyclopropyl(ethyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67816351
(7R,12S,14R)-17-chloro-18-[[cyclopentyl(cyclopropylmethyl)amino]methyl]-10,20-dihydroxy-9-methyl-8-methylidene-6-pentyl-3-oxa-4-azapentacyclo[12.8.0.02,7.07,12.016,21]docosa-1,9,16,18,20-pentaen-22-one
CID 126663751
(4S,4aS,5aR,12aR)-8-[[cyclohexyl(cyclopropylmethyl)amino]methyl]-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67813112
(4aS,12aR)-7-chloro-8-[[2,3-dihydro-1H-inden-2-yl(ethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126596848
(3R,9S,10S,12R)-9-(dimethylamino)-16-[(2,5-dimethylpyrrolidin-1-yl)methyl]-15-fluoro-8,18,20-trihydroxy-2-oxo-4-oxapentacyclo[10.8.0.03,6.03,10.014,19]icosa-1(20),7,14,16,18-pentaene-7-carboxamide
CID 126663847
(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[[(2S)-5,5-dimethyl-2-bicyclo[2.1.1]hexanyl]methyl-ethylamino]methyl]-3,10,11,12a-tetrahydroxy-12-oxo-7-(trifluoromethyl)-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 126663935
7-chloro-4-(dimethylamino)-10-hydroxy-1-imino-12,12a-dimethoxy-8-[[methyl-(1-methylcyclobutyl)amino]methyl]-3,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 91098649
(4S,4aS,5aR,12aR)-7-chloro-4-(dimethylamino)-8-[[ethyl(oxolan-3-ylmethyl)amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67815993
(4S,4aS,5aR,12aS)-4-(dimethylamino)-8-[[ethyl-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]amino]methyl]-3,10,11-trihydroxy-12a-(hydroxymethoxy)-7-methoxy-12-oxo-1,4,4a,5,5a,6-hexahydrotetracene-2-carboxamide
CID 126663828
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-8-[[ethyl-[(3R)-oxolan-3-yl]amino]methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67816632
17-[[2-bicyclo[2.2.1]heptanyl(methyl)amino]methyl]-10-(dimethylamino)-19-hydroxy-7-imino-16-methoxy-9,21-dioxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,15,17,19-tetraene-8-carboxamide
CID 91068087
(4S,4aS,5aR,12aR)-8-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ylmethyl)-7-chloro-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 67816943

Frequently Asked Questions

What is the IUPAC name of (6S,10S,11S,13R)-16-chloro-17-[[cyclohexyl(ethyl)amino]methyl]-10-(dimethylamino)-9,19-dihydroxy-21-oxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,8,15,17,19-pentaene-8-carboxamide?
The IUPAC name of (6S,10S,11S,13R)-16-chloro-17-[[cyclohexyl(ethyl)amino]methyl]-10-(dimethylamino)-9,19-dihydroxy-21-oxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,8,15,17,19-pentaene-8-carboxamide (CID 126663946) is (6S,10S,11S,13R)-16-chloro-17-[[cyclohexyl(ethyl)amino]methyl]-10-(dimethylamino)-9,19-dihydroxy-21-oxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,8,15,17,19-pentaene-8-carboxamide.
What is the SMILES notation for (6S,10S,11S,13R)-16-chloro-17-[[cyclohexyl(ethyl)amino]methyl]-10-(dimethylamino)-9,19-dihydroxy-21-oxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,8,15,17,19-pentaene-8-carboxamide?
The canonical SMILES for (6S,10S,11S,13R)-16-chloro-17-[[cyclohexyl(ethyl)amino]methyl]-10-(dimethylamino)-9,19-dihydroxy-21-oxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,8,15,17,19-pentaene-8-carboxamide is CCN(Cc1cc(O)c2c(c1Cl)C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C[C@]34OCOC4=C1C2=O)C1CCCCC1.
What is the InChIKey of (6S,10S,11S,13R)-16-chloro-17-[[cyclohexyl(ethyl)amino]methyl]-10-(dimethylamino)-9,19-dihydroxy-21-oxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,8,15,17,19-pentaene-8-carboxamide?
The InChIKey is WZIBUUZKQDUUKW-SMAJLVPKSA-N. The full InChI is InChI=1S/C31H40ClN3O6/c1-4-35(18-8-6-5-7-9-18)14-17-12-22(36)24-19(25(17)32)10-16-11-21-26(34(2)3)27(37)20(30(33)39)13-31(21)29(40-15-41-31)23(16)28(24)38/h12,16,18,21,26,36-37H,4-11,13-15H2,1-3H3,(H2,33,39)/t16-,21-,26-,31-/m0/s1.
What are the key properties of (6S,10S,11S,13R)-16-chloro-17-[[cyclohexyl(ethyl)amino]methyl]-10-(dimethylamino)-9,19-dihydroxy-21-oxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,8,15,17,19-pentaene-8-carboxamide?
(6S,10S,11S,13R)-16-chloro-17-[[cyclohexyl(ethyl)amino]methyl]-10-(dimethylamino)-9,19-dihydroxy-21-oxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,8,15,17,19-pentaene-8-carboxamide has a molecular weight of 586.13 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,10S,11S,13R)-16-chloro-17-[[cyclohexyl(ethyl)amino]methyl]-10-(dimethylamino)-9,19-dihydroxy-21-oxo-3,5-dioxapentacyclo[11.8.0.02,6.06,11.015,20]henicosa-1,8,15,17,19-pentaene-8-carboxamide is sourced from PubChem (CID 126663946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).