(3S,6S,9S,15S,18S,21S,24S,32S)-24-benzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,22,25,29-octamethyl-3,6,9,21-tetrakis(2-methylpropyl)-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,29-decazacyclodotriacontane-2,5,8,11,14,17,20,23,26,30-decone

C61H101N11O12 — CID 170687209

About (3S,6S,9S,15S,18S,21S,24S,32S)-24-benzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,22,25,29-octamethyl-3,6,9,21-tetrakis(2-methylpropyl)-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,29-decazacyclodotriacontane-2,5,8,11,14,17,20,23,26,30-decone

(3S,6S,9S,15S,18S,21S,24S,32S)-24-benzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,22,25,29-octamethyl-3,6,9,21-tetrakis(2-methylpropyl)-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,29-decazacyclodotriacontane-2,5,8,11,14,17,20,23,26,30-decone (PubChem CID 170687209) has the molecular formula C61H101N11O12 and a molecular weight of 1180.54 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,24S,32S)-24-benzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,22,25,29-octamethyl-3,6,9,21-tetrakis(2-methylpropyl)-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,29-decazacyclodotriacontane-2,5,8,11,14,17,20,23,26,30-decone.

Molecular Properties

• Compound Name: (3S,6S,9S,15S,18S,21S,24S,32S)-24-benzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,22,25,29-octamethyl-3,6,9,21-tetrakis(2-methylpropyl)-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,29-decazacyclodotriacontane-2,5,8,11,14,17,20,23,26,30-decone
• PubChem CID: 170687209
• Molecular Formula: C61H101N11O12
• Molecular Weight: 1180.54 g/mol
• Exact Mass: 1179.76
• IUPAC Name: (3S,6S,9S,15S,18S,21S,24S,32S)-24-benzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,22,25,29-octamethyl-3,6,9,21-tetrakis(2-methylpropyl)-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,29-decazacyclodotriacontane-2,5,8,11,14,17,20,23,26,30-decone
• SMILES: CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)CCC(=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)[C@@H](C)C(=O)NCC(=O)N1C
• InChI: InChI=1S/C61H101N11O12/c1-37(2)30-45-55(78)63-44(57(80)72-27-22-19-23-28-72)35-51(75)65(11)29-26-50(74)67(13)49(34-43-24-20-18-21-25-43)60(83)70(16)46(31-38(3)4)56(79)64-53(42(10)73)61(84)66(12)41(9)54(77)62-36-52(76)68(14)47(32-39(5)6)58(81)71(17)48(33-40(7)8)59(82)69(45)15/h18,20-21,24-25,37-42,44-49,53,73H,19,22-23,26-36H2,1-17H3,(H,62,77)(H,63,78)(H,64,79)/t41-,42+,44-,45-,46-,47-,48-,49-,53-/m0/s1
• InChIKey: IOLLRYLPKXAXMF-MXZMBMOPSA-N
• XLogP: 2.13
• TPSA: 270.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1180.54
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15S,18S,21S,24S,32S)-24-benzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,22,25,29-octamethyl-3,6,9,21-tetrakis(2-methylpropyl)-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,29-decazacyclodotriacontane-2,5,8,11,14,17,20,23,26,30-decone?

The IUPAC name of (3S,6S,9S,15S,18S,21S,24S,32S)-24-benzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,22,25,29-octamethyl-3,6,9,21-tetrakis(2-methylpropyl)-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,29-decazacyclodotriacontane-2,5,8,11,14,17,20,23,26,30-decone (CID 170687209) is (3S,6S,9S,15S,18S,21S,24S,32S)-24-benzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,22,25,29-octamethyl-3,6,9,21-tetrakis(2-methylpropyl)-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,29-decazacyclodotriacontane-2,5,8,11,14,17,20,23,26,30-decone.

What is the SMILES notation for (3S,6S,9S,15S,18S,21S,24S,32S)-24-benzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,22,25,29-octamethyl-3,6,9,21-tetrakis(2-methylpropyl)-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,29-decazacyclodotriacontane-2,5,8,11,14,17,20,23,26,30-decone?

The canonical SMILES for (3S,6S,9S,15S,18S,21S,24S,32S)-24-benzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,22,25,29-octamethyl-3,6,9,21-tetrakis(2-methylpropyl)-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,29-decazacyclodotriacontane-2,5,8,11,14,17,20,23,26,30-decone is CC(C)C[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)CCC(=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)[C@@H](C)C(=O)NCC(=O)N1C.

What is the InChIKey of (3S,6S,9S,15S,18S,21S,24S,32S)-24-benzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,22,25,29-octamethyl-3,6,9,21-tetrakis(2-methylpropyl)-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,29-decazacyclodotriacontane-2,5,8,11,14,17,20,23,26,30-decone?

The InChIKey is IOLLRYLPKXAXMF-MXZMBMOPSA-N. The full InChI is InChI=1S/C61H101N11O12/c1-37(2)30-45-55(78)63-44(57(80)72-27-22-19-23-28-72)35-51(75)65(11)29-26-50(74)67(13)49(34-43-24-20-18-21-25-43)60(83)70(16)46(31-38(3)4)56(79)64-53(42(10)73)61(84)66(12)41(9)54(77)62-36-52(76)68(14)47(32-39(5)6)58(81)71(17)48(33-40(7)8)59(82)69(45)15/h18,20-21,24-25,37-42,44-49,53,73H,19,22-23,26-36H2,1-17H3,(H,62,77)(H,63,78)(H,64,79)/t41-,42+,44-,45-,46-,47-,48-,49-,53-/m0/s1.

What are the key properties of (3S,6S,9S,15S,18S,21S,24S,32S)-24-benzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,22,25,29-octamethyl-3,6,9,21-tetrakis(2-methylpropyl)-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,29-decazacyclodotriacontane-2,5,8,11,14,17,20,23,26,30-decone?

(3S,6S,9S,15S,18S,21S,24S,32S)-24-benzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,22,25,29-octamethyl-3,6,9,21-tetrakis(2-methylpropyl)-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,29-decazacyclodotriacontane-2,5,8,11,14,17,20,23,26,30-decone has a molecular weight of 1180.54 g/mol, XLogP of 2.13, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15S,18S,21S,24S,32S)-24-benzyl-18-[(1R)-1-hydroxyethyl]-4,7,10,15,16,22,25,29-octamethyl-3,6,9,21-tetrakis(2-methylpropyl)-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,29-decazacyclodotriacontane-2,5,8,11,14,17,20,23,26,30-decone is sourced from PubChem (CID 170687209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).