(2S,5S,8S,11S,14S,20S,23S,26S,29S)-8-benzyl-26-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-2,4,5,7,10,16,19,25-octamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-11,20-bis(2-methylpropyl)-29-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,25-octazacyclohentriacontane-3,6,9,12,15,18,21,24,27,31-decone;methane

C64H107N9O13 — CID 162053403

About (2S,5S,8S,11S,14S,20S,23S,26S,29S)-8-benzyl-26-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-2,4,5,7,10,16,19,25-octamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-11,20-bis(2-methylpropyl)-29-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,25-octazacyclohentriacontane-3,6,9,12,15,18,21,24,27,31-decone;methane

(2S,5S,8S,11S,14S,20S,23S,26S,29S)-8-benzyl-26-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-2,4,5,7,10,16,19,25-octamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-11,20-bis(2-methylpropyl)-29-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,25-octazacyclohentriacontane-3,6,9,12,15,18,21,24,27,31-decone;methane (PubChem CID 162053403) has the molecular formula C64H107N9O13 and a molecular weight of 1210.61 g/mol. Its IUPAC name is (2S,5S,8S,11S,14S,20S,23S,26S,29S)-8-benzyl-26-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-2,4,5,7,10,16,19,25-octamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-11,20-bis(2-methylpropyl)-29-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,25-octazacyclohentriacontane-3,6,9,12,15,18,21,24,27,31-decone;methane.

Molecular Properties

• Compound Name: (2S,5S,8S,11S,14S,20S,23S,26S,29S)-8-benzyl-26-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-2,4,5,7,10,16,19,25-octamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-11,20-bis(2-methylpropyl)-29-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,25-octazacyclohentriacontane-3,6,9,12,15,18,21,24,27,31-decone;methane
• PubChem CID: 162053403
• Molecular Formula: C64H107N9O13
• Molecular Weight: 1210.61 g/mol
• Exact Mass: 1209.80
• IUPAC Name: (2S,5S,8S,11S,14S,20S,23S,26S,29S)-8-benzyl-26-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-2,4,5,7,10,16,19,25-octamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-11,20-bis(2-methylpropyl)-29-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,25-octazacyclohentriacontane-3,6,9,12,15,18,21,24,27,31-decone;methane
• SMILES: C.CC[C@H](C)[C@H]1C(=O)C[C@H](C(=O)N2CCCCC2)CC(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](COC(C)(C)C)C(=O)N1C
• InChI: InChI=1S/C63H103N9O13.CH4/c1-19-40(6)55-51(75)33-45(60(82)72-28-24-21-25-29-72)35-52(76)64-41(7)57(79)67(14)42(8)58(80)70(17)49(32-44-26-22-20-23-27-44)61(83)69(16)48(31-39(4)5)56(78)65-54(43(9)73)62(84)66(13)36-53(77)68(15)47(30-38(2)3)50(74)34-46(59(81)71(55)18)37-85-63(10,11)12;/h20,22-23,26-27,38-43,45-49,54-55,73H,19,21,24-25,28-37H2,1-18H3,(H,64,76)(H,65,78);1H4/t40-,41-,42-,43+,45-,46-,47-,48-,49-,54-,55-;/m0./s1
• InChIKey: YYVQSKJFWNHGBF-MUAHGBEKSA-N
• XLogP: 4.37
• TPSA: 263.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1210.61
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11S,14S,20S,23S,26S,29S)-8-benzyl-26-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-2,4,5,7,10,16,19,25-octamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-11,20-bis(2-methylpropyl)-29-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,25-octazacyclohentriacontane-3,6,9,12,15,18,21,24,27,31-decone;methane?

The IUPAC name of (2S,5S,8S,11S,14S,20S,23S,26S,29S)-8-benzyl-26-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-2,4,5,7,10,16,19,25-octamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-11,20-bis(2-methylpropyl)-29-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,25-octazacyclohentriacontane-3,6,9,12,15,18,21,24,27,31-decone;methane (CID 162053403) is (2S,5S,8S,11S,14S,20S,23S,26S,29S)-8-benzyl-26-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-2,4,5,7,10,16,19,25-octamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-11,20-bis(2-methylpropyl)-29-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,25-octazacyclohentriacontane-3,6,9,12,15,18,21,24,27,31-decone;methane.

What is the SMILES notation for (2S,5S,8S,11S,14S,20S,23S,26S,29S)-8-benzyl-26-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-2,4,5,7,10,16,19,25-octamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-11,20-bis(2-methylpropyl)-29-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,25-octazacyclohentriacontane-3,6,9,12,15,18,21,24,27,31-decone;methane?

The canonical SMILES for (2S,5S,8S,11S,14S,20S,23S,26S,29S)-8-benzyl-26-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-2,4,5,7,10,16,19,25-octamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-11,20-bis(2-methylpropyl)-29-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,25-octazacyclohentriacontane-3,6,9,12,15,18,21,24,27,31-decone;methane is C.CC[C@H](C)[C@H]1C(=O)C[C@H](C(=O)N2CCCCC2)CC(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](COC(C)(C)C)C(=O)N1C.

What is the InChIKey of (2S,5S,8S,11S,14S,20S,23S,26S,29S)-8-benzyl-26-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-2,4,5,7,10,16,19,25-octamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-11,20-bis(2-methylpropyl)-29-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,25-octazacyclohentriacontane-3,6,9,12,15,18,21,24,27,31-decone;methane?

The InChIKey is YYVQSKJFWNHGBF-MUAHGBEKSA-N. The full InChI is InChI=1S/C63H103N9O13.CH4/c1-19-40(6)55-51(75)33-45(60(82)72-28-24-21-25-29-72)35-52(76)64-41(7)57(79)67(14)42(8)58(80)70(17)49(32-44-26-22-20-23-27-44)61(83)69(16)48(31-39(4)5)56(78)65-54(43(9)73)62(84)66(13)36-53(77)68(15)47(30-38(2)3)50(74)34-46(59(81)71(55)18)37-85-63(10,11)12;/h20,22-23,26-27,38-43,45-49,54-55,73H,19,21,24-25,28-37H2,1-18H3,(H,64,76)(H,65,78);1H4/t40-,41-,42-,43+,45-,46-,47-,48-,49-,54-,55-;/m0./s1.

What are the key properties of (2S,5S,8S,11S,14S,20S,23S,26S,29S)-8-benzyl-26-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-2,4,5,7,10,16,19,25-octamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-11,20-bis(2-methylpropyl)-29-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,25-octazacyclohentriacontane-3,6,9,12,15,18,21,24,27,31-decone;methane?

(2S,5S,8S,11S,14S,20S,23S,26S,29S)-8-benzyl-26-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-2,4,5,7,10,16,19,25-octamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-11,20-bis(2-methylpropyl)-29-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,25-octazacyclohentriacontane-3,6,9,12,15,18,21,24,27,31-decone;methane has a molecular weight of 1210.61 g/mol, XLogP of 4.37, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8S,11S,14S,20S,23S,26S,29S)-8-benzyl-26-[(2S)-butan-2-yl]-14-[(1R)-1-hydroxyethyl]-2,4,5,7,10,16,19,25-octamethyl-23-[(2-methylpropan-2-yl)oxymethyl]-11,20-bis(2-methylpropyl)-29-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,25-octazacyclohentriacontane-3,6,9,12,15,18,21,24,27,31-decone;methane is sourced from PubChem (CID 162053403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).