33-(diaminomethyl)-3,11,22-trihydroxy-49-propyl-9-oxa-29,30-dithia-40-azanonacyclo[30.13.2.12,6.110,14.120,25.120,27.022,27.035,46.039,43]henpentaconta-2,4,6(51),10,12,14(50),18,32(47),33,35(46),39(43),41-dodecaen-36-yne-17,44-dione

C51H57N3O6S2 — CID 162834087

IUPAC33-(diaminomethyl)-3,11,22-trihydroxy-49-propyl-9-oxa-29,30-dithia-40-azanonacyclo[30.13.2.12,6.110,14.120,25.120,27.022,27.035,46.039,43]henpentaconta-2,4,6(51),10,12,14(50),18,32(47),33,35(46),39(43),41-dodecaen-36-yne-17,44-dione
SMILESCCCC1C2CCC3(O)CC14C=CC(=O)CCc1ccc(O)c(c1)OCCc1ccc(O)c(c1)C1CC(=O)c5cc[nH]c5CC#Cc5cc(C(N)N)c(cc51)CSSCC3(C2)C4
InChIInChI=1S/C51H57N3O6S2/c1-2-4-42-34-13-18-51(59)29-49(42)17-14-36(55)10-7-31-9-12-45(57)47(22-31)60-20-16-32-8-11-44(56)41(21-32)40-25-46(58)37-15-19-54-43(37)6-3-5-33-23-39(48(52)53)35(24-38(33)40)27-61-62-30-50(51,26-34)28-49/h8-9,11-12,14-15,17,19,21-24,34,40,42,48,54,56-57,59H,2,4,6-7,10,13,16,18,20,25-30,52-53H2,1H3
InChIKeyROHRQEVSRZLHDH-UHFFFAOYSA-N
MW872.17 g/mol
LogP8.96
Rot. Bonds3

About 33-(diaminomethyl)-3,11,22-trihydroxy-49-propyl-9-oxa-29,30-dithia-40-azanonacyclo[30.13.2.12,6.110,14.120,25.120,27.022,27.035,46.039,43]henpentaconta-2,4,6(51),10,12,14(50),18,32(47),33,35(46),39(43),41-dodecaen-36-yne-17,44-dione

33-(diaminomethyl)-3,11,22-trihydroxy-49-propyl-9-oxa-29,30-dithia-40-azanonacyclo[30.13.2.12,6.110,14.120,25.120,27.022,27.035,46.039,43]henpentaconta-2,4,6(51),10,12,14(50),18,32(47),33,35(46),39(43),41-dodecaen-36-yne-17,44-dione (PubChem CID 162834087) has the molecular formula C51H57N3O6S2 and a molecular weight of 872.17 g/mol. Its IUPAC name is 33-(diaminomethyl)-3,11,22-trihydroxy-49-propyl-9-oxa-29,30-dithia-40-azanonacyclo[30.13.2.12,6.110,14.120,25.120,27.022,27.035,46.039,43]henpentaconta-2,4,6(51),10,12,14(50),18,32(47),33,35(46),39(43),41-dodecaen-36-yne-17,44-dione.

Molecular Properties

Compound Name33-(diaminomethyl)-3,11,22-trihydroxy-49-propyl-9-oxa-29,30-dithia-40-azanonacyclo[30.13.2.12,6.110,14.120,25.120,27.022,27.035,46.039,43]henpentaconta-2,4,6(51),10,12,14(50),18,32(47),33,35(46),39(43),41-dodecaen-36-yne-17,44-dione
PubChem CID162834087
Molecular FormulaC51H57N3O6S2
Molecular Weight872.17 g/mol
Exact Mass871.37
IUPAC Name33-(diaminomethyl)-3,11,22-trihydroxy-49-propyl-9-oxa-29,30-dithia-40-azanonacyclo[30.13.2.12,6.110,14.120,25.120,27.022,27.035,46.039,43]henpentaconta-2,4,6(51),10,12,14(50),18,32(47),33,35(46),39(43),41-dodecaen-36-yne-17,44-dione
SMILESCCCC1C2CCC3(O)CC14C=CC(=O)CCc1ccc(O)c(c1)OCCc1ccc(O)c(c1)C1CC(=O)c5cc[nH]c5CC#Cc5cc(C(N)N)c(cc51)CSSCC3(C2)C4
InChIInChI=1S/C51H57N3O6S2/c1-2-4-42-34-13-18-51(59)29-49(42)17-14-36(55)10-7-31-9-12-45(57)47(22-31)60-20-16-32-8-11-44(56)41(21-32)40-25-46(58)37-15-19-54-43(37)6-3-5-33-23-39(48(52)53)35(24-38(33)40)27-61-62-30-50(51,26-34)28-49/h8-9,11-12,14-15,17,19,21-24,34,40,42,48,54,56-57,59H,2,4,6-7,10,13,16,18,20,25-30,52-53H2,1H3
InChIKeyROHRQEVSRZLHDH-UHFFFAOYSA-N
XLogP8.96
TPSA171.89 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.17
LogP ≤ 58.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 33-(diaminomethyl)-3,11,22-trihydroxy-49-propyl-9-oxa-29,30-dithia-40-azanonacyclo[30.13.2.12,6.110,14.120,25.120,27.022,27.035,46.039,43]henpentaconta-2,4,6(51),10,12,14(50),18,32(47),33,35(46),39(43),41-dodecaen-36-yne-17,44-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 33-(diaminomethyl)-3,11,22-trihydroxy-49-propyl-9-oxa-29,30-dithia-40-azanonacyclo[30.13.2.12,6.110,14.120,25.120,27.022,27.035,46.039,43]henpentaconta-2,4,6(51),10,12,14(50),18,32(47),33,35(46),39(43),41-dodecaen-36-yne-17,44-dione?
The IUPAC name of 33-(diaminomethyl)-3,11,22-trihydroxy-49-propyl-9-oxa-29,30-dithia-40-azanonacyclo[30.13.2.12,6.110,14.120,25.120,27.022,27.035,46.039,43]henpentaconta-2,4,6(51),10,12,14(50),18,32(47),33,35(46),39(43),41-dodecaen-36-yne-17,44-dione (CID 162834087) is 33-(diaminomethyl)-3,11,22-trihydroxy-49-propyl-9-oxa-29,30-dithia-40-azanonacyclo[30.13.2.12,6.110,14.120,25.120,27.022,27.035,46.039,43]henpentaconta-2,4,6(51),10,12,14(50),18,32(47),33,35(46),39(43),41-dodecaen-36-yne-17,44-dione.
What is the SMILES notation for 33-(diaminomethyl)-3,11,22-trihydroxy-49-propyl-9-oxa-29,30-dithia-40-azanonacyclo[30.13.2.12,6.110,14.120,25.120,27.022,27.035,46.039,43]henpentaconta-2,4,6(51),10,12,14(50),18,32(47),33,35(46),39(43),41-dodecaen-36-yne-17,44-dione?
The canonical SMILES for 33-(diaminomethyl)-3,11,22-trihydroxy-49-propyl-9-oxa-29,30-dithia-40-azanonacyclo[30.13.2.12,6.110,14.120,25.120,27.022,27.035,46.039,43]henpentaconta-2,4,6(51),10,12,14(50),18,32(47),33,35(46),39(43),41-dodecaen-36-yne-17,44-dione is CCCC1C2CCC3(O)CC14C=CC(=O)CCc1ccc(O)c(c1)OCCc1ccc(O)c(c1)C1CC(=O)c5cc[nH]c5CC#Cc5cc(C(N)N)c(cc51)CSSCC3(C2)C4.
What is the InChIKey of 33-(diaminomethyl)-3,11,22-trihydroxy-49-propyl-9-oxa-29,30-dithia-40-azanonacyclo[30.13.2.12,6.110,14.120,25.120,27.022,27.035,46.039,43]henpentaconta-2,4,6(51),10,12,14(50),18,32(47),33,35(46),39(43),41-dodecaen-36-yne-17,44-dione?
The InChIKey is ROHRQEVSRZLHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57N3O6S2/c1-2-4-42-34-13-18-51(59)29-49(42)17-14-36(55)10-7-31-9-12-45(57)47(22-31)60-20-16-32-8-11-44(56)41(21-32)40-25-46(58)37-15-19-54-43(37)6-3-5-33-23-39(48(52)53)35(24-38(33)40)27-61-62-30-50(51,26-34)28-49/h8-9,11-12,14-15,17,19,21-24,34,40,42,48,54,56-57,59H,2,4,6-7,10,13,16,18,20,25-30,52-53H2,1H3.
What are the key properties of 33-(diaminomethyl)-3,11,22-trihydroxy-49-propyl-9-oxa-29,30-dithia-40-azanonacyclo[30.13.2.12,6.110,14.120,25.120,27.022,27.035,46.039,43]henpentaconta-2,4,6(51),10,12,14(50),18,32(47),33,35(46),39(43),41-dodecaen-36-yne-17,44-dione?
33-(diaminomethyl)-3,11,22-trihydroxy-49-propyl-9-oxa-29,30-dithia-40-azanonacyclo[30.13.2.12,6.110,14.120,25.120,27.022,27.035,46.039,43]henpentaconta-2,4,6(51),10,12,14(50),18,32(47),33,35(46),39(43),41-dodecaen-36-yne-17,44-dione has a molecular weight of 872.17 g/mol, XLogP of 8.96, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 33-(diaminomethyl)-3,11,22-trihydroxy-49-propyl-9-oxa-29,30-dithia-40-azanonacyclo[30.13.2.12,6.110,14.120,25.120,27.022,27.035,46.039,43]henpentaconta-2,4,6(51),10,12,14(50),18,32(47),33,35(46),39(43),41-dodecaen-36-yne-17,44-dione is sourced from PubChem (CID 162834087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).