(3S,6S,9S,12S,15S,18S,24S,31S)-12-benzyl-6-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3,4,7,10,13,19,22,28-octamethyl-24-[(2-methylpropan-2-yl)oxymethyl]-9,18-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone

C61H101N11O13 — CID 122467882

About (3S,6S,9S,12S,15S,18S,24S,31S)-12-benzyl-6-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3,4,7,10,13,19,22,28-octamethyl-24-[(2-methylpropan-2-yl)oxymethyl]-9,18-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-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,12S,15S,18S,24S,31S)-12-benzyl-6-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3,4,7,10,13,19,22,28-octamethyl-24-[(2-methylpropan-2-yl)oxymethyl]-9,18-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone (PubChem CID 122467882) has the molecular formula C61H101N11O13 and a molecular weight of 1196.54 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S,24S,31S)-12-benzyl-6-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3,4,7,10,13,19,22,28-octamethyl-24-[(2-methylpropan-2-yl)oxymethyl]-9,18-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-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,12S,15S,18S,24S,31S)-12-benzyl-6-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3,4,7,10,13,19,22,28-octamethyl-24-[(2-methylpropan-2-yl)oxymethyl]-9,18-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
• PubChem CID: 122467882
• Molecular Formula: C61H101N11O13
• Molecular Weight: 1196.54 g/mol
• Exact Mass: 1195.76
• IUPAC Name: (3S,6S,9S,12S,15S,18S,24S,31S)-12-benzyl-6-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3,4,7,10,13,19,22,28-octamethyl-24-[(2-methylpropan-2-yl)oxymethyl]-9,18-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-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)[C@@H](C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)CC(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C
• InChI: InChI=1S/C61H101N11O13/c1-19-39(6)52-60(84)67(14)40(7)53(77)63-43(56(80)72-28-24-21-25-29-72)33-49(75)65(12)34-48(74)62-44(36-85-61(9,10)11)55(79)66(13)35-50(76)68(15)45(30-37(2)3)54(78)64-51(41(8)73)59(83)70(17)47(32-42-26-22-20-23-27-42)57(81)69(16)46(31-38(4)5)58(82)71(52)18/h20,22-23,26-27,37-41,43-47,51-52,73H,19,21,24-25,28-36H2,1-18H3,(H,62,74)(H,63,77)(H,64,78)/t39-,40-,41+,43-,44-,45-,46-,47-,51-,52-/m0/s1
• InChIKey: RLPJLNZXIANJII-TVUXSEMYSA-N
• XLogP: 1.51
• TPSA: 279.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1196.54
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,18S,24S,31S)-12-benzyl-6-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3,4,7,10,13,19,22,28-octamethyl-24-[(2-methylpropan-2-yl)oxymethyl]-9,18-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-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,12S,15S,18S,24S,31S)-12-benzyl-6-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3,4,7,10,13,19,22,28-octamethyl-24-[(2-methylpropan-2-yl)oxymethyl]-9,18-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone (CID 122467882) is (3S,6S,9S,12S,15S,18S,24S,31S)-12-benzyl-6-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3,4,7,10,13,19,22,28-octamethyl-24-[(2-methylpropan-2-yl)oxymethyl]-9,18-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-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,12S,15S,18S,24S,31S)-12-benzyl-6-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3,4,7,10,13,19,22,28-octamethyl-24-[(2-methylpropan-2-yl)oxymethyl]-9,18-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-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,12S,15S,18S,24S,31S)-12-benzyl-6-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3,4,7,10,13,19,22,28-octamethyl-24-[(2-methylpropan-2-yl)oxymethyl]-9,18-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-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)[C@@H](C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)CC(=O)N[C@@H](COC(C)(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,12S,15S,18S,24S,31S)-12-benzyl-6-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3,4,7,10,13,19,22,28-octamethyl-24-[(2-methylpropan-2-yl)oxymethyl]-9,18-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-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 RLPJLNZXIANJII-TVUXSEMYSA-N. The full InChI is InChI=1S/C61H101N11O13/c1-19-39(6)52-60(84)67(14)40(7)53(77)63-43(56(80)72-28-24-21-25-29-72)33-49(75)65(12)34-48(74)62-44(36-85-61(9,10)11)55(79)66(13)35-50(76)68(15)45(30-37(2)3)54(78)64-51(41(8)73)59(83)70(17)47(32-42-26-22-20-23-27-42)57(81)69(16)46(31-38(4)5)58(82)71(52)18/h20,22-23,26-27,37-41,43-47,51-52,73H,19,21,24-25,28-36H2,1-18H3,(H,62,74)(H,63,77)(H,64,78)/t39-,40-,41+,43-,44-,45-,46-,47-,51-,52-/m0/s1.

What are the key properties of (3S,6S,9S,12S,15S,18S,24S,31S)-12-benzyl-6-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3,4,7,10,13,19,22,28-octamethyl-24-[(2-methylpropan-2-yl)oxymethyl]-9,18-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-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,12S,15S,18S,24S,31S)-12-benzyl-6-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3,4,7,10,13,19,22,28-octamethyl-24-[(2-methylpropan-2-yl)oxymethyl]-9,18-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-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 1196.54 g/mol, XLogP of 1.51, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15S,18S,24S,31S)-12-benzyl-6-[(2S)-butan-2-yl]-15-[(1R)-1-hydroxyethyl]-3,4,7,10,13,19,22,28-octamethyl-24-[(2-methylpropan-2-yl)oxymethyl]-9,18-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-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 122467882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).