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

C45H72N6O10 — CID 155210010

IUPAC[(6S,9S,12S,15S,18R,19R)-12-cyclohexyl-16,18-dimethyl-19-(7-methyloctyl)-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-[(1S)-1-phenylmethoxyethyl]-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid
SMILESCC(C)CCCCCC[C@H]1OC(=O)CNC(=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/C45H72N6O10/c1-28(2)18-12-8-9-17-23-36-30(5)44(57)51(7)35(24-29(3)4)41(54)50-39(33-21-15-11-16-22-33)43(56)48-34(25-47-45(58)59)40(53)49-38(42(55)46-26-37(52)61-36)31(6)60-27-32-19-13-10-14-20-32/h10,13-14,19-20,28-31,33-36,38-39,47H,8-9,11-12,15-18,21-27H2,1-7H3,(H,46,55)(H,48,56)(H,49,53)(H,50,54)(H,58,59)/t30-,31+,34+,35+,36-,38+,39+/m1/s1
InChIKeyCZEZANMVVUNQSC-HTCKUHDCSA-N
MW857.10 g/mol
LogP4.44
Rot. Bonds16

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

[(6S,9S,12S,15S,18R,19R)-12-cyclohexyl-16,18-dimethyl-19-(7-methyloctyl)-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-[(1S)-1-phenylmethoxyethyl]-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid (PubChem CID 155210010) has the molecular formula C45H72N6O10 and a molecular weight of 857.10 g/mol. Its IUPAC name is [(6S,9S,12S,15S,18R,19R)-12-cyclohexyl-16,18-dimethyl-19-(7-methyloctyl)-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-[(1S)-1-phenylmethoxyethyl]-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(6S,9S,12S,15S,18R,19R)-12-cyclohexyl-16,18-dimethyl-19-(7-methyloctyl)-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-[(1S)-1-phenylmethoxyethyl]-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid
PubChem CID155210010
Molecular FormulaC45H72N6O10
Molecular Weight857.10 g/mol
Exact Mass856.53
IUPAC Name[(6S,9S,12S,15S,18R,19R)-12-cyclohexyl-16,18-dimethyl-19-(7-methyloctyl)-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-[(1S)-1-phenylmethoxyethyl]-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid
SMILESCC(C)CCCCCC[C@H]1OC(=O)CNC(=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/C45H72N6O10/c1-28(2)18-12-8-9-17-23-36-30(5)44(57)51(7)35(24-29(3)4)41(54)50-39(33-21-15-11-16-22-33)43(56)48-34(25-47-45(58)59)40(53)49-38(42(55)46-26-37(52)61-36)31(6)60-27-32-19-13-10-14-20-32/h10,13-14,19-20,28-31,33-36,38-39,47H,8-9,11-12,15-18,21-27H2,1-7H3,(H,46,55)(H,48,56)(H,49,53)(H,50,54)(H,58,59)/t30-,31+,34+,35+,36-,38+,39+/m1/s1
InChIKeyCZEZANMVVUNQSC-HTCKUHDCSA-N
XLogP4.44
TPSA221.57 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.10
LogP ≤ 54.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(6S,9S,12S,15S,18R,19R)-12-cyclohexyl-16,18-dimethyl-19-(7-methyloctyl)-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-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 [(6S,9S,12S,15S,18R,19R)-12-cyclohexyl-16,18-dimethyl-19-(7-methyloctyl)-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-[(1S)-1-phenylmethoxyethyl]-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid?
The IUPAC name of [(6S,9S,12S,15S,18R,19R)-12-cyclohexyl-16,18-dimethyl-19-(7-methyloctyl)-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-[(1S)-1-phenylmethoxyethyl]-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid (CID 155210010) is [(6S,9S,12S,15S,18R,19R)-12-cyclohexyl-16,18-dimethyl-19-(7-methyloctyl)-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-[(1S)-1-phenylmethoxyethyl]-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid.
What is the SMILES notation for [(6S,9S,12S,15S,18R,19R)-12-cyclohexyl-16,18-dimethyl-19-(7-methyloctyl)-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-[(1S)-1-phenylmethoxyethyl]-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid?
The canonical SMILES for [(6S,9S,12S,15S,18R,19R)-12-cyclohexyl-16,18-dimethyl-19-(7-methyloctyl)-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-[(1S)-1-phenylmethoxyethyl]-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid is CC(C)CCCCCC[C@H]1OC(=O)CNC(=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 [(6S,9S,12S,15S,18R,19R)-12-cyclohexyl-16,18-dimethyl-19-(7-methyloctyl)-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-[(1S)-1-phenylmethoxyethyl]-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid?
The InChIKey is CZEZANMVVUNQSC-HTCKUHDCSA-N. The full InChI is InChI=1S/C45H72N6O10/c1-28(2)18-12-8-9-17-23-36-30(5)44(57)51(7)35(24-29(3)4)41(54)50-39(33-21-15-11-16-22-33)43(56)48-34(25-47-45(58)59)40(53)49-38(42(55)46-26-37(52)61-36)31(6)60-27-32-19-13-10-14-20-32/h10,13-14,19-20,28-31,33-36,38-39,47H,8-9,11-12,15-18,21-27H2,1-7H3,(H,46,55)(H,48,56)(H,49,53)(H,50,54)(H,58,59)/t30-,31+,34+,35+,36-,38+,39+/m1/s1.
What are the key properties of [(6S,9S,12S,15S,18R,19R)-12-cyclohexyl-16,18-dimethyl-19-(7-methyloctyl)-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-[(1S)-1-phenylmethoxyethyl]-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid?
[(6S,9S,12S,15S,18R,19R)-12-cyclohexyl-16,18-dimethyl-19-(7-methyloctyl)-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-[(1S)-1-phenylmethoxyethyl]-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid has a molecular weight of 857.10 g/mol, XLogP of 4.44, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,9S,12S,15S,18R,19R)-12-cyclohexyl-16,18-dimethyl-19-(7-methyloctyl)-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-[(1S)-1-phenylmethoxyethyl]-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]methylcarbamic acid is sourced from PubChem (CID 155210010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).