(3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-27-benzyl-6-[(3-chlorophenyl)methyl]-5-hydroxy-18-[(1R)-1-hydroxyethyl]-9-[[(2R)-2-hydroxypropoxy]methyl]-4,7,13,16,22,28-hexamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,8,11,14,17,20,23,26,29,32-decone

C74H119ClN12O15 — CID 166795614

About (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-27-benzyl-6-[(3-chlorophenyl)methyl]-5-hydroxy-18-[(1R)-1-hydroxyethyl]-9-[[(2R)-2-hydroxypropoxy]methyl]-4,7,13,16,22,28-hexamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,8,11,14,17,20,23,26,29,32-decone

(3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-27-benzyl-6-[(3-chlorophenyl)methyl]-5-hydroxy-18-[(1R)-1-hydroxyethyl]-9-[[(2R)-2-hydroxypropoxy]methyl]-4,7,13,16,22,28-hexamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,8,11,14,17,20,23,26,29,32-decone (PubChem CID 166795614) has the molecular formula C74H119ClN12O15 and a molecular weight of 1452.29 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-27-benzyl-6-[(3-chlorophenyl)methyl]-5-hydroxy-18-[(1R)-1-hydroxyethyl]-9-[[(2R)-2-hydroxypropoxy]methyl]-4,7,13,16,22,28-hexamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,8,11,14,17,20,23,26,29,32-decone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-27-benzyl-6-[(3-chlorophenyl)methyl]-5-hydroxy-18-[(1R)-1-hydroxyethyl]-9-[[(2R)-2-hydroxypropoxy]methyl]-4,7,13,16,22,28-hexamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,8,11,14,17,20,23,26,29,32-decone
• PubChem CID: 166795614
• Molecular Formula: C74H119ClN12O15
• Molecular Weight: 1452.29 g/mol
• Exact Mass: 1450.86
• IUPAC Name: (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-27-benzyl-6-[(3-chlorophenyl)methyl]-5-hydroxy-18-[(1R)-1-hydroxyethyl]-9-[[(2R)-2-hydroxypropoxy]methyl]-4,7,13,16,22,28-hexamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,8,11,14,17,20,23,26,29,32-decone
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)NC(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(O)[C@H](Cc2cccc(Cl)c2)N(C)C(=O)[C@H](COC[C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C1=O
• InChI: InChI=1S/C74H119ClN12O15/c1-43(2)32-53-69(96)83(15)58(35-46(7)8)68(95)80-64(49(12)89)73(100)81(13)40-62(91)82(14)56(33-44(3)4)65(92)78-55(42-102-41-48(11)88)70(97)86(18)60(38-51-28-25-29-52(75)36-51)72(99)84(16)57(34-45(5)6)66(93)77-54(71(98)87-30-23-20-24-31-87)39-61(90)79-63(47(9)10)74(101)85(17)59(67(94)76-53)37-50-26-21-19-22-27-50/h19,21-22,25-29,36,43-49,53-60,63-64,72,88-89,99H,20,23-24,30-35,37-42H2,1-18H3,(H,76,94)(H,77,93)(H,78,92)(H,79,90)(H,80,95)/t48-,49-,53+,54+,55+,56+,57+,58+,59+,60+,63-,64+,72?/m1/s1
• InChIKey: OCMJZHLXYKEXIM-MEKNEGACSA-N
• XLogP: 2.97
• TPSA: 340.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1452.29
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-27-benzyl-6-[(3-chlorophenyl)methyl]-5-hydroxy-18-[(1R)-1-hydroxyethyl]-9-[[(2R)-2-hydroxypropoxy]methyl]-4,7,13,16,22,28-hexamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,8,11,14,17,20,23,26,29,32-decone?

The IUPAC name of (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-27-benzyl-6-[(3-chlorophenyl)methyl]-5-hydroxy-18-[(1R)-1-hydroxyethyl]-9-[[(2R)-2-hydroxypropoxy]methyl]-4,7,13,16,22,28-hexamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,8,11,14,17,20,23,26,29,32-decone (CID 166795614) is (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-27-benzyl-6-[(3-chlorophenyl)methyl]-5-hydroxy-18-[(1R)-1-hydroxyethyl]-9-[[(2R)-2-hydroxypropoxy]methyl]-4,7,13,16,22,28-hexamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,8,11,14,17,20,23,26,29,32-decone.

What is the SMILES notation for (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-27-benzyl-6-[(3-chlorophenyl)methyl]-5-hydroxy-18-[(1R)-1-hydroxyethyl]-9-[[(2R)-2-hydroxypropoxy]methyl]-4,7,13,16,22,28-hexamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,8,11,14,17,20,23,26,29,32-decone?

The canonical SMILES for (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-27-benzyl-6-[(3-chlorophenyl)methyl]-5-hydroxy-18-[(1R)-1-hydroxyethyl]-9-[[(2R)-2-hydroxypropoxy]methyl]-4,7,13,16,22,28-hexamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,8,11,14,17,20,23,26,29,32-decone is CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)NC(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](CC(C)C)N(C)C(O)[C@H](Cc2cccc(Cl)c2)N(C)C(=O)[C@H](COC[C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(C)C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-27-benzyl-6-[(3-chlorophenyl)methyl]-5-hydroxy-18-[(1R)-1-hydroxyethyl]-9-[[(2R)-2-hydroxypropoxy]methyl]-4,7,13,16,22,28-hexamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,8,11,14,17,20,23,26,29,32-decone?

The InChIKey is OCMJZHLXYKEXIM-MEKNEGACSA-N. The full InChI is InChI=1S/C74H119ClN12O15/c1-43(2)32-53-69(96)83(15)58(35-46(7)8)68(95)80-64(49(12)89)73(100)81(13)40-62(91)82(14)56(33-44(3)4)65(92)78-55(42-102-41-48(11)88)70(97)86(18)60(38-51-28-25-29-52(75)36-51)72(99)84(16)57(34-45(5)6)66(93)77-54(71(98)87-30-23-20-24-31-87)39-61(90)79-63(47(9)10)74(101)85(17)59(67(94)76-53)37-50-26-21-19-22-27-50/h19,21-22,25-29,36,43-49,53-60,63-64,72,88-89,99H,20,23-24,30-35,37-42H2,1-18H3,(H,76,94)(H,77,93)(H,78,92)(H,79,90)(H,80,95)/t48-,49-,53+,54+,55+,56+,57+,58+,59+,60+,63-,64+,72?/m1/s1.

What are the key properties of (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-27-benzyl-6-[(3-chlorophenyl)methyl]-5-hydroxy-18-[(1R)-1-hydroxyethyl]-9-[[(2R)-2-hydroxypropoxy]methyl]-4,7,13,16,22,28-hexamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,8,11,14,17,20,23,26,29,32-decone?

(3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-27-benzyl-6-[(3-chlorophenyl)methyl]-5-hydroxy-18-[(1R)-1-hydroxyethyl]-9-[[(2R)-2-hydroxypropoxy]methyl]-4,7,13,16,22,28-hexamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,8,11,14,17,20,23,26,29,32-decone has a molecular weight of 1452.29 g/mol, XLogP of 2.97, 19 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-27-benzyl-6-[(3-chlorophenyl)methyl]-5-hydroxy-18-[(1R)-1-hydroxyethyl]-9-[[(2R)-2-hydroxypropoxy]methyl]-4,7,13,16,22,28-hexamethyl-3,12,21,24-tetrakis(2-methylpropyl)-34-(piperidine-1-carbonyl)-30-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,8,11,14,17,20,23,26,29,32-decone is sourced from PubChem (CID 166795614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).