(34R,36S,39S)-11-chloro-34-hydroxy-4,6,39,49-tetramethyl-30-propan-2-yl-28-oxa-3-thia-8,16,25,27,32,38-hexaza-5-azoniadecacyclo[38.2.2.222,25.12,5.16,17.126,29.07,16.010,15.032,36.021,48]nonatetraconta-1(42),2(49),4,7,10(15),11,13,17,19,21(48),26,29(45),40,43-tetradecaene-9,31,37-trione

C47H49ClN7O5S+ — CID 171105221

IUPAC(34R,36S,39S)-11-chloro-34-hydroxy-4,6,39,49-tetramethyl-30-propan-2-yl-28-oxa-3-thia-8,16,25,27,32,38-hexaza-5-azoniadecacyclo[38.2.2.222,25.12,5.16,17.126,29.07,16.010,15.032,36.021,48]nonatetraconta-1(42),2(49),4,7,10(15),11,13,17,19,21(48),26,29(45),40,43-tetradecaene-9,31,37-trione
SMILESCc1sc2c(C)[n+]1C1(C)c3c(cccc3-n3c1nc(=O)c1c(Cl)cccc13)C1CCN(CC1)c1cc(on1)C(C(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc-2cc1
InChIInChI=1S/C47H48ClN7O5S/c1-24(2)39-37-22-38(51-60-37)52-19-17-29(18-20-52)32-9-7-12-35-41(32)47(6,46-50-44(58)40-33(48)10-8-11-34(40)54(35)46)55-26(4)42(61-27(55)5)30-15-13-28(14-16-30)25(3)49-43(57)36-21-31(56)23-53(36)45(39)59/h7-16,22,24-25,29,31,36,39,56H,17-21,23H2,1-6H3/p+1/t25-,31+,36-,39?,47?/m0/s1
InChIKeyAUZDTAFIXSZVCB-WWRHMRLOSA-O
MW859.47 g/mol
LogP7.06
Rot. Bonds1

About (34R,36S,39S)-11-chloro-34-hydroxy-4,6,39,49-tetramethyl-30-propan-2-yl-28-oxa-3-thia-8,16,25,27,32,38-hexaza-5-azoniadecacyclo[38.2.2.222,25.12,5.16,17.126,29.07,16.010,15.032,36.021,48]nonatetraconta-1(42),2(49),4,7,10(15),11,13,17,19,21(48),26,29(45),40,43-tetradecaene-9,31,37-trione

(34R,36S,39S)-11-chloro-34-hydroxy-4,6,39,49-tetramethyl-30-propan-2-yl-28-oxa-3-thia-8,16,25,27,32,38-hexaza-5-azoniadecacyclo[38.2.2.222,25.12,5.16,17.126,29.07,16.010,15.032,36.021,48]nonatetraconta-1(42),2(49),4,7,10(15),11,13,17,19,21(48),26,29(45),40,43-tetradecaene-9,31,37-trione (PubChem CID 171105221) has the molecular formula C47H49ClN7O5S+ and a molecular weight of 859.47 g/mol. Its IUPAC name is (34R,36S,39S)-11-chloro-34-hydroxy-4,6,39,49-tetramethyl-30-propan-2-yl-28-oxa-3-thia-8,16,25,27,32,38-hexaza-5-azoniadecacyclo[38.2.2.222,25.12,5.16,17.126,29.07,16.010,15.032,36.021,48]nonatetraconta-1(42),2(49),4,7,10(15),11,13,17,19,21(48),26,29(45),40,43-tetradecaene-9,31,37-trione.

Molecular Properties

Compound Name(34R,36S,39S)-11-chloro-34-hydroxy-4,6,39,49-tetramethyl-30-propan-2-yl-28-oxa-3-thia-8,16,25,27,32,38-hexaza-5-azoniadecacyclo[38.2.2.222,25.12,5.16,17.126,29.07,16.010,15.032,36.021,48]nonatetraconta-1(42),2(49),4,7,10(15),11,13,17,19,21(48),26,29(45),40,43-tetradecaene-9,31,37-trione
PubChem CID171105221
Molecular FormulaC47H49ClN7O5S+
Molecular Weight859.47 g/mol
Exact Mass858.32
IUPAC Name(34R,36S,39S)-11-chloro-34-hydroxy-4,6,39,49-tetramethyl-30-propan-2-yl-28-oxa-3-thia-8,16,25,27,32,38-hexaza-5-azoniadecacyclo[38.2.2.222,25.12,5.16,17.126,29.07,16.010,15.032,36.021,48]nonatetraconta-1(42),2(49),4,7,10(15),11,13,17,19,21(48),26,29(45),40,43-tetradecaene-9,31,37-trione
SMILESCc1sc2c(C)[n+]1C1(C)c3c(cccc3-n3c1nc(=O)c1c(Cl)cccc13)C1CCN(CC1)c1cc(on1)C(C(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc-2cc1
InChIInChI=1S/C47H48ClN7O5S/c1-24(2)39-37-22-38(51-60-37)52-19-17-29(18-20-52)32-9-7-12-35-41(32)47(6,46-50-44(58)40-33(48)10-8-11-34(40)54(35)46)55-26(4)42(61-27(55)5)30-15-13-28(14-16-30)25(3)49-43(57)36-21-31(56)23-53(36)45(39)59/h7-16,22,24-25,29,31,36,39,56H,17-21,23H2,1-6H3/p+1/t25-,31+,36-,39?,47?/m0/s1
InChIKeyAUZDTAFIXSZVCB-WWRHMRLOSA-O
XLogP7.06
TPSA137.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.47
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (34R,36S,39S)-11-chloro-34-hydroxy-4,6,39,49-tetramethyl-30-propan-2-yl-28-oxa-3-thia-8,16,25,27,32,38-hexaza-5-azoniadecacyclo[38.2.2.222,25.12,5.16,17.126,29.07,16.010,15.032,36.021,48]nonatetraconta-1(42),2(49),4,7,10(15),11,13,17,19,21(48),26,29(45),40,43-tetradecaene-9,31,37-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (34R,36S,39S)-11-chloro-34-hydroxy-4,6,39,49-tetramethyl-30-propan-2-yl-28-oxa-3-thia-8,16,25,27,32,38-hexaza-5-azoniadecacyclo[38.2.2.222,25.12,5.16,17.126,29.07,16.010,15.032,36.021,48]nonatetraconta-1(42),2(49),4,7,10(15),11,13,17,19,21(48),26,29(45),40,43-tetradecaene-9,31,37-trione?
The IUPAC name of (34R,36S,39S)-11-chloro-34-hydroxy-4,6,39,49-tetramethyl-30-propan-2-yl-28-oxa-3-thia-8,16,25,27,32,38-hexaza-5-azoniadecacyclo[38.2.2.222,25.12,5.16,17.126,29.07,16.010,15.032,36.021,48]nonatetraconta-1(42),2(49),4,7,10(15),11,13,17,19,21(48),26,29(45),40,43-tetradecaene-9,31,37-trione (CID 171105221) is (34R,36S,39S)-11-chloro-34-hydroxy-4,6,39,49-tetramethyl-30-propan-2-yl-28-oxa-3-thia-8,16,25,27,32,38-hexaza-5-azoniadecacyclo[38.2.2.222,25.12,5.16,17.126,29.07,16.010,15.032,36.021,48]nonatetraconta-1(42),2(49),4,7,10(15),11,13,17,19,21(48),26,29(45),40,43-tetradecaene-9,31,37-trione.
What is the SMILES notation for (34R,36S,39S)-11-chloro-34-hydroxy-4,6,39,49-tetramethyl-30-propan-2-yl-28-oxa-3-thia-8,16,25,27,32,38-hexaza-5-azoniadecacyclo[38.2.2.222,25.12,5.16,17.126,29.07,16.010,15.032,36.021,48]nonatetraconta-1(42),2(49),4,7,10(15),11,13,17,19,21(48),26,29(45),40,43-tetradecaene-9,31,37-trione?
The canonical SMILES for (34R,36S,39S)-11-chloro-34-hydroxy-4,6,39,49-tetramethyl-30-propan-2-yl-28-oxa-3-thia-8,16,25,27,32,38-hexaza-5-azoniadecacyclo[38.2.2.222,25.12,5.16,17.126,29.07,16.010,15.032,36.021,48]nonatetraconta-1(42),2(49),4,7,10(15),11,13,17,19,21(48),26,29(45),40,43-tetradecaene-9,31,37-trione is Cc1sc2c(C)[n+]1C1(C)c3c(cccc3-n3c1nc(=O)c1c(Cl)cccc13)C1CCN(CC1)c1cc(on1)C(C(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc-2cc1.
What is the InChIKey of (34R,36S,39S)-11-chloro-34-hydroxy-4,6,39,49-tetramethyl-30-propan-2-yl-28-oxa-3-thia-8,16,25,27,32,38-hexaza-5-azoniadecacyclo[38.2.2.222,25.12,5.16,17.126,29.07,16.010,15.032,36.021,48]nonatetraconta-1(42),2(49),4,7,10(15),11,13,17,19,21(48),26,29(45),40,43-tetradecaene-9,31,37-trione?
The InChIKey is AUZDTAFIXSZVCB-WWRHMRLOSA-O. The full InChI is InChI=1S/C47H48ClN7O5S/c1-24(2)39-37-22-38(51-60-37)52-19-17-29(18-20-52)32-9-7-12-35-41(32)47(6,46-50-44(58)40-33(48)10-8-11-34(40)54(35)46)55-26(4)42(61-27(55)5)30-15-13-28(14-16-30)25(3)49-43(57)36-21-31(56)23-53(36)45(39)59/h7-16,22,24-25,29,31,36,39,56H,17-21,23H2,1-6H3/p+1/t25-,31+,36-,39?,47?/m0/s1.
What are the key properties of (34R,36S,39S)-11-chloro-34-hydroxy-4,6,39,49-tetramethyl-30-propan-2-yl-28-oxa-3-thia-8,16,25,27,32,38-hexaza-5-azoniadecacyclo[38.2.2.222,25.12,5.16,17.126,29.07,16.010,15.032,36.021,48]nonatetraconta-1(42),2(49),4,7,10(15),11,13,17,19,21(48),26,29(45),40,43-tetradecaene-9,31,37-trione?
(34R,36S,39S)-11-chloro-34-hydroxy-4,6,39,49-tetramethyl-30-propan-2-yl-28-oxa-3-thia-8,16,25,27,32,38-hexaza-5-azoniadecacyclo[38.2.2.222,25.12,5.16,17.126,29.07,16.010,15.032,36.021,48]nonatetraconta-1(42),2(49),4,7,10(15),11,13,17,19,21(48),26,29(45),40,43-tetradecaene-9,31,37-trione has a molecular weight of 859.47 g/mol, XLogP of 7.06, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (34R,36S,39S)-11-chloro-34-hydroxy-4,6,39,49-tetramethyl-30-propan-2-yl-28-oxa-3-thia-8,16,25,27,32,38-hexaza-5-azoniadecacyclo[38.2.2.222,25.12,5.16,17.126,29.07,16.010,15.032,36.021,48]nonatetraconta-1(42),2(49),4,7,10(15),11,13,17,19,21(48),26,29(45),40,43-tetradecaene-9,31,37-trione is sourced from PubChem (CID 171105221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).