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

C43H70N6O9 — CID 155209929

IUPAC[(3R,6S,9S,12S,15S,18R,19R)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-6-[(1S)-1-phenylmethoxyethyl]-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid
SMILESCCCCCC[C@H]1OC[C@@H](C)NC(=O)[C@H]([C@H](C)OCc2ccccc2)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/C43H70N6O9/c1-8-9-10-17-22-35-29(5)42(54)49(7)34(23-27(2)3)39(51)48-37(32-20-15-12-16-21-32)41(53)46-33(24-44-43(55)56)38(50)47-36(40(52)45-28(4)25-58-35)30(6)57-26-31-18-13-11-14-19-31/h11,13-14,18-19,27-30,32-37,44H,8-10,12,15-17,20-26H2,1-7H3,(H,45,52)(H,46,53)(H,47,50)(H,48,51)(H,55,56)/t28-,29-,30+,33+,34+,35-,36+,37+/m1/s1
InChIKeySKUBLUQFPWNSQA-GPSMJSFOSA-N
MW815.07 g/mol
LogP4.28
Rot. Bonds14

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

[(3R,6S,9S,12S,15S,18R,19R)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-6-[(1S)-1-phenylmethoxyethyl]-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid (PubChem CID 155209929) has the molecular formula C43H70N6O9 and a molecular weight of 815.07 g/mol. Its IUPAC name is [(3R,6S,9S,12S,15S,18R,19R)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-6-[(1S)-1-phenylmethoxyethyl]-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(3R,6S,9S,12S,15S,18R,19R)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-6-[(1S)-1-phenylmethoxyethyl]-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid
PubChem CID155209929
Molecular FormulaC43H70N6O9
Molecular Weight815.07 g/mol
Exact Mass814.52
IUPAC Name[(3R,6S,9S,12S,15S,18R,19R)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-6-[(1S)-1-phenylmethoxyethyl]-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid
SMILESCCCCCC[C@H]1OC[C@@H](C)NC(=O)[C@H]([C@H](C)OCc2ccccc2)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/C43H70N6O9/c1-8-9-10-17-22-35-29(5)42(54)49(7)34(23-27(2)3)39(51)48-37(32-20-15-12-16-21-32)41(53)46-33(24-44-43(55)56)38(50)47-36(40(52)45-28(4)25-58-35)30(6)57-26-31-18-13-11-14-19-31/h11,13-14,18-19,27-30,32-37,44H,8-10,12,15-17,20-26H2,1-7H3,(H,45,52)(H,46,53)(H,47,50)(H,48,51)(H,55,56)/t28-,29-,30+,33+,34+,35-,36+,37+/m1/s1
InChIKeySKUBLUQFPWNSQA-GPSMJSFOSA-N
XLogP4.28
TPSA204.50 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.07
LogP ≤ 54.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,6S,9S,12S,15S,18R,19R)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-6-[(1S)-1-phenylmethoxyethyl]-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)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-6-[(1S)-1-phenylmethoxyethyl]-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid?
The IUPAC name of [(3R,6S,9S,12S,15S,18R,19R)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-6-[(1S)-1-phenylmethoxyethyl]-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid (CID 155209929) is [(3R,6S,9S,12S,15S,18R,19R)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-6-[(1S)-1-phenylmethoxyethyl]-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)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-6-[(1S)-1-phenylmethoxyethyl]-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid?
The canonical SMILES for [(3R,6S,9S,12S,15S,18R,19R)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-6-[(1S)-1-phenylmethoxyethyl]-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid is CCCCCC[C@H]1OC[C@@H](C)NC(=O)[C@H]([C@H](C)OCc2ccccc2)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)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-6-[(1S)-1-phenylmethoxyethyl]-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid?
The InChIKey is SKUBLUQFPWNSQA-GPSMJSFOSA-N. The full InChI is InChI=1S/C43H70N6O9/c1-8-9-10-17-22-35-29(5)42(54)49(7)34(23-27(2)3)39(51)48-37(32-20-15-12-16-21-32)41(53)46-33(24-44-43(55)56)38(50)47-36(40(52)45-28(4)25-58-35)30(6)57-26-31-18-13-11-14-19-31/h11,13-14,18-19,27-30,32-37,44H,8-10,12,15-17,20-26H2,1-7H3,(H,45,52)(H,46,53)(H,47,50)(H,48,51)(H,55,56)/t28-,29-,30+,33+,34+,35-,36+,37+/m1/s1.
What are the key properties of [(3R,6S,9S,12S,15S,18R,19R)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-6-[(1S)-1-phenylmethoxyethyl]-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid?
[(3R,6S,9S,12S,15S,18R,19R)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-6-[(1S)-1-phenylmethoxyethyl]-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid has a molecular weight of 815.07 g/mol, XLogP of 4.28, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S,9S,12S,15S,18R,19R)-12-cyclohexyl-19-hexyl-3,16,18-trimethyl-15-(2-methylpropyl)-5,8,11,14,17-pentaoxo-6-[(1S)-1-phenylmethoxyethyl]-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid is sourced from PubChem (CID 155209929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).