(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,27-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,6,7,9,12,13,18,19,24,25,28,30,31-tridecamethyl-3-(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C62H94N12O13 — CID 177268354

About (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,27-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,6,7,9,12,13,18,19,24,25,28,30,31-tridecamethyl-3-(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,27-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,6,7,9,12,13,18,19,24,25,28,30,31-tridecamethyl-3-(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 177268354) has the molecular formula C62H94N12O13 and a molecular weight of 1215.50 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,27-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,6,7,9,12,13,18,19,24,25,28,30,31-tridecamethyl-3-(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,27-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,6,7,9,12,13,18,19,24,25,28,30,31-tridecamethyl-3-(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 177268354
• Molecular Formula: C62H94N12O13
• Molecular Weight: 1215.50 g/mol
• Exact Mass: 1214.71
• IUPAC Name: (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,27-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,6,7,9,12,13,18,19,24,25,28,30,31-tridecamethyl-3-(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C
• InChI: InChI=1S/C62H94N12O13/c1-36(2)32-48-55(80)65-47(60(85)74-30-24-19-25-31-74)35-50(76)67(10)41(7)57(82)73(16)49(34-45-28-22-18-23-29-45)61(86)69(12)40(6)54(79)66-51(43(9)75)62(87)70(13)39(5)53(78)64-46(33-44-26-20-17-21-27-44)59(84)68(11)38(4)52(77)63-37(3)56(81)71(14)42(8)58(83)72(48)15/h17-18,20-23,26-29,36-43,46-49,51,75H,19,24-25,30-35H2,1-16H3,(H,63,77)(H,64,78)(H,65,80)(H,66,79)/t37-,38-,39-,40-,41-,42-,43+,46-,47-,48-,49-,51-/m0/s1
• InChIKey: FQHMBMDEAJELQY-UULWZJBPSA-N
• XLogP: 0.16
• TPSA: 299.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1215.50
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,27-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,6,7,9,12,13,18,19,24,25,28,30,31-tridecamethyl-3-(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,27-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,6,7,9,12,13,18,19,24,25,28,30,31-tridecamethyl-3-(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 177268354) is (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,27-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,6,7,9,12,13,18,19,24,25,28,30,31-tridecamethyl-3-(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

What is the SMILES notation for (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,27-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,6,7,9,12,13,18,19,24,25,28,30,31-tridecamethyl-3-(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,27-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,6,7,9,12,13,18,19,24,25,28,30,31-tridecamethyl-3-(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CC(C)C[C@H]1C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,27-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,6,7,9,12,13,18,19,24,25,28,30,31-tridecamethyl-3-(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is FQHMBMDEAJELQY-UULWZJBPSA-N. The full InChI is InChI=1S/C62H94N12O13/c1-36(2)32-48-55(80)65-47(60(85)74-30-24-19-25-31-74)35-50(76)67(10)41(7)57(82)73(16)49(34-45-28-22-18-23-29-45)61(86)69(12)40(6)54(79)66-51(43(9)75)62(87)70(13)39(5)53(78)64-46(33-44-26-20-17-21-27-44)59(84)68(11)38(4)52(77)63-37(3)56(81)71(14)42(8)58(83)72(48)15/h17-18,20-23,26-29,36-43,46-49,51,75H,19,24-25,30-35H2,1-16H3,(H,63,77)(H,64,78)(H,65,80)(H,66,79)/t37-,38-,39-,40-,41-,42-,43+,46-,47-,48-,49-,51-/m0/s1.

What are the key properties of (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,27-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,6,7,9,12,13,18,19,24,25,28,30,31-tridecamethyl-3-(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,27-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,6,7,9,12,13,18,19,24,25,28,30,31-tridecamethyl-3-(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1215.50 g/mol, XLogP of 0.16, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15S,18S,21S,24S,27S,30S,34S)-15,27-dibenzyl-21-[(1R)-1-hydroxyethyl]-4,6,7,9,12,13,18,19,24,25,28,30,31-tridecamethyl-3-(2-methylpropyl)-34-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 177268354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).