(3S,6S,9S,15S,18S,21S,24S,27R,31S)-15-benzyl-3-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,6,10,13,19,21,22,27-octamethyl-9-(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone

C55H89N11O12 — CID 122467689

About (3S,6S,9S,15S,18S,21S,24S,27R,31S)-15-benzyl-3-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,6,10,13,19,21,22,27-octamethyl-9-(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone

(3S,6S,9S,15S,18S,21S,24S,27R,31S)-15-benzyl-3-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,6,10,13,19,21,22,27-octamethyl-9-(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone (PubChem CID 122467689) has the molecular formula C55H89N11O12 and a molecular weight of 1096.38 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,24S,27R,31S)-15-benzyl-3-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,6,10,13,19,21,22,27-octamethyl-9-(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone.

Molecular Properties

• Compound Name: (3S,6S,9S,15S,18S,21S,24S,27R,31S)-15-benzyl-3-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,6,10,13,19,21,22,27-octamethyl-9-(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
• PubChem CID: 122467689
• Molecular Formula: C55H89N11O12
• Molecular Weight: 1096.38 g/mol
• Exact Mass: 1095.67
• IUPAC Name: (3S,6S,9S,15S,18S,21S,24S,27R,31S)-15-benzyl-3-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,6,10,13,19,21,22,27-octamethyl-9-(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
• SMILES: CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1C
• InChI: InChI=1S/C55H89N11O12/c1-16-33(6)46-50(73)59-40(54(77)66-25-21-18-22-26-66)29-42(68)56-34(7)47(70)60-44(37(10)67)55(78)62(12)36(9)52(75)64(14)45(32(4)5)49(72)58-39(28-38-23-19-17-20-24-38)53(76)61(11)30-43(69)63(13)41(27-31(2)3)48(71)57-35(8)51(74)65(46)15/h17,19-20,23-24,31-37,39-41,44-46,67H,16,18,21-22,25-30H2,1-15H3,(H,56,68)(H,57,71)(H,58,72)(H,59,73)(H,60,70)/t33-,34+,35-,36-,37+,39-,40-,41-,44-,45-,46-/m0/s1
• InChIKey: IGOOGQOBQWJHPB-VHKHVOARSA-N
• XLogP: 0.02
• TPSA: 287.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.38
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15S,18S,21S,24S,27R,31S)-15-benzyl-3-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,6,10,13,19,21,22,27-octamethyl-9-(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone?

The IUPAC name of (3S,6S,9S,15S,18S,21S,24S,27R,31S)-15-benzyl-3-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,6,10,13,19,21,22,27-octamethyl-9-(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone (CID 122467689) is (3S,6S,9S,15S,18S,21S,24S,27R,31S)-15-benzyl-3-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,6,10,13,19,21,22,27-octamethyl-9-(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone.

What is the SMILES notation for (3S,6S,9S,15S,18S,21S,24S,27R,31S)-15-benzyl-3-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,6,10,13,19,21,22,27-octamethyl-9-(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone?

The canonical SMILES for (3S,6S,9S,15S,18S,21S,24S,27R,31S)-15-benzyl-3-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,6,10,13,19,21,22,27-octamethyl-9-(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone is CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,15S,18S,21S,24S,27R,31S)-15-benzyl-3-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,6,10,13,19,21,22,27-octamethyl-9-(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone?

The InChIKey is IGOOGQOBQWJHPB-VHKHVOARSA-N. The full InChI is InChI=1S/C55H89N11O12/c1-16-33(6)46-50(73)59-40(54(77)66-25-21-18-22-26-66)29-42(68)56-34(7)47(70)60-44(37(10)67)55(78)62(12)36(9)52(75)64(14)45(32(4)5)49(72)58-39(28-38-23-19-17-20-24-38)53(76)61(11)30-43(69)63(13)41(27-31(2)3)48(71)57-35(8)51(74)65(46)15/h17,19-20,23-24,31-37,39-41,44-46,67H,16,18,21-22,25-30H2,1-15H3,(H,56,68)(H,57,71)(H,58,72)(H,59,73)(H,60,70)/t33-,34+,35-,36-,37+,39-,40-,41-,44-,45-,46-/m0/s1.

What are the key properties of (3S,6S,9S,15S,18S,21S,24S,27R,31S)-15-benzyl-3-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,6,10,13,19,21,22,27-octamethyl-9-(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone?

(3S,6S,9S,15S,18S,21S,24S,27R,31S)-15-benzyl-3-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,6,10,13,19,21,22,27-octamethyl-9-(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone has a molecular weight of 1096.38 g/mol, XLogP of 0.02, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15S,18S,21S,24S,27R,31S)-15-benzyl-3-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,6,10,13,19,21,22,27-octamethyl-9-(2-methylpropyl)-31-(piperidine-1-carbonyl)-18-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone is sourced from PubChem (CID 122467689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).