[(3R,6S,9S,12S,15S,18R,19R)-6-[(3-azido-2-hydroxypropoxy)methyl]-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid

C38H67N9O10 — CID 155210106

IUPAC[(3R,6S,9S,12S,15S,18R,19R)-6-[(3-azido-2-hydroxypropoxy)methyl]-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid
SMILESCCCCCC[C@H]1OC[C@@H](C)NC(=O)[C@H](COCC(O)CN=[N+]=[N-])NC(=O)[C@H](CNC(=O)O)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C38H67N9O10/c1-7-8-9-13-16-31-25(5)37(53)47(6)30(17-23(2)3)35(51)45-32(26-14-11-10-12-15-26)36(52)43-28(19-40-38(54)55)33(49)44-29(34(50)42-24(4)20-57-31)22-56-21-27(48)18-41-46-39/h23-32,40,48H,7-22H2,1-6H3,(H,42,50)(H,43,52)(H,44,49)(H,45,51)(H,54,55)/t24-,25-,27?,28+,29+,30+,31-,32+/m1/s1
InChIKeyVNMHHYABUFEGSL-WXNDNGQASA-N
MW810.01 g/mol
LogP2.36
Rot. Bonds16

About [(3R,6S,9S,12S,15S,18R,19R)-6-[(3-azido-2-hydroxypropoxy)methyl]-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid

[(3R,6S,9S,12S,15S,18R,19R)-6-[(3-azido-2-hydroxypropoxy)methyl]-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid (PubChem CID 155210106) has the molecular formula C38H67N9O10 and a molecular weight of 810.01 g/mol. Its IUPAC name is [(3R,6S,9S,12S,15S,18R,19R)-6-[(3-azido-2-hydroxypropoxy)methyl]-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(3R,6S,9S,12S,15S,18R,19R)-6-[(3-azido-2-hydroxypropoxy)methyl]-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid
PubChem CID155210106
Molecular FormulaC38H67N9O10
Molecular Weight810.01 g/mol
Exact Mass809.50
IUPAC Name[(3R,6S,9S,12S,15S,18R,19R)-6-[(3-azido-2-hydroxypropoxy)methyl]-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid
SMILESCCCCCC[C@H]1OC[C@@H](C)NC(=O)[C@H](COCC(O)CN=[N+]=[N-])NC(=O)[C@H](CNC(=O)O)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C
InChIInChI=1S/C38H67N9O10/c1-7-8-9-13-16-31-25(5)37(53)47(6)30(17-23(2)3)35(51)45-32(26-14-11-10-12-15-26)36(52)43-28(19-40-38(54)55)33(49)44-29(34(50)42-24(4)20-57-31)22-56-21-27(48)18-41-46-39/h23-32,40,48H,7-22H2,1-6H3,(H,42,50)(H,43,52)(H,44,49)(H,45,51)(H,54,55)/t24-,25-,27?,28+,29+,30+,31-,32+/m1/s1
InChIKeyVNMHHYABUFEGSL-WXNDNGQASA-N
XLogP2.36
TPSA273.49 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.01
LogP ≤ 52.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(3R,6S,9S,12S,15S,18R,19R)-6-[(3-azido-2-hydroxypropoxy)methyl]-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S,9S,12S,15S,18R,19R)-6-[(3-azido-2-hydroxypropoxy)methyl]-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid?
The IUPAC name of [(3R,6S,9S,12S,15S,18R,19R)-6-[(3-azido-2-hydroxypropoxy)methyl]-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid (CID 155210106) is [(3R,6S,9S,12S,15S,18R,19R)-6-[(3-azido-2-hydroxypropoxy)methyl]-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid.
What is the SMILES notation for [(3R,6S,9S,12S,15S,18R,19R)-6-[(3-azido-2-hydroxypropoxy)methyl]-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid?
The canonical SMILES for [(3R,6S,9S,12S,15S,18R,19R)-6-[(3-azido-2-hydroxypropoxy)methyl]-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid is CCCCCC[C@H]1OC[C@@H](C)NC(=O)[C@H](COCC(O)CN=[N+]=[N-])NC(=O)[C@H](CNC(=O)O)NC(=O)[C@H](C2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H]1C.
What is the InChIKey of [(3R,6S,9S,12S,15S,18R,19R)-6-[(3-azido-2-hydroxypropoxy)methyl]-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid?
The InChIKey is VNMHHYABUFEGSL-WXNDNGQASA-N. The full InChI is InChI=1S/C38H67N9O10/c1-7-8-9-13-16-31-25(5)37(53)47(6)30(17-23(2)3)35(51)45-32(26-14-11-10-12-15-26)36(52)43-28(19-40-38(54)55)33(49)44-29(34(50)42-24(4)20-57-31)22-56-21-27(48)18-41-46-39/h23-32,40,48H,7-22H2,1-6H3,(H,42,50)(H,43,52)(H,44,49)(H,45,51)(H,54,55)/t24-,25-,27?,28+,29+,30+,31-,32+/m1/s1.
What are the key properties of [(3R,6S,9S,12S,15S,18R,19R)-6-[(3-azido-2-hydroxypropoxy)methyl]-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid?
[(3R,6S,9S,12S,15S,18R,19R)-6-[(3-azido-2-hydroxypropoxy)methyl]-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid has a molecular weight of 810.01 g/mol, XLogP of 2.36, 16 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S,9S,12S,15S,18R,19R)-6-[(3-azido-2-hydroxypropoxy)methyl]-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid is sourced from PubChem (CID 155210106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).