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

C64H98N12O13 — CID 122467738

About (3S,6S,9S,12S,15S,18S,24S,27S,30S,34S)-6,15-dibenzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-7,18,22,30-tetramethyl-9,24-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-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,24S,27S,30S,34S)-6,15-dibenzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-7,18,22,30-tetramethyl-9,24-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-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 122467738) has the molecular formula C64H98N12O13 and a molecular weight of 1243.56 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S,24S,27S,30S,34S)-6,15-dibenzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-7,18,22,30-tetramethyl-9,24-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-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,24S,27S,30S,34S)-6,15-dibenzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-7,18,22,30-tetramethyl-9,24-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-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: 122467738
• Molecular Formula: C64H98N12O13
• Molecular Weight: 1243.56 g/mol
• Exact Mass: 1242.74
• IUPAC Name: (3S,6S,9S,12S,15S,18S,24S,27S,30S,34S)-6,15-dibenzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-7,18,22,30-tetramethyl-9,24-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-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@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@H](CC(C)C)NC1=O
• InChI: InChI=1S/C64H98N12O13/c1-14-39(8)53-60(85)68-46(30-36(2)3)62(87)74(12)35-51(79)66-40(9)55(80)67-45(32-43-24-18-15-19-25-43)57(82)73-54(42(11)77)61(86)69-47(31-37(4)5)63(88)75(13)49(33-44-26-20-16-21-27-44)58(83)71-52(38(6)7)59(84)70-48(64(89)76-28-22-17-23-29-76)34-50(78)65-41(10)56(81)72-53/h15-16,18-21,24-27,36-42,45-49,52-54,77H,14,17,22-23,28-35H2,1-13H3,(H,65,78)(H,66,79)(H,67,80)(H,68,85)(H,69,86)(H,70,84)(H,71,83)(H,72,81)(H,73,82)/t39-,40-,41-,42+,45-,46-,47-,48-,49-,52-,53-,54-/m0/s1
• InChIKey: ZJIAWRDIILQTKL-XYBXSWDWSA-N
• XLogP: 0.75
• TPSA: 343.06 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.56
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,18S,24S,27S,30S,34S)-6,15-dibenzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-7,18,22,30-tetramethyl-9,24-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-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,24S,27S,30S,34S)-6,15-dibenzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-7,18,22,30-tetramethyl-9,24-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-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 122467738) is (3S,6S,9S,12S,15S,18S,24S,27S,30S,34S)-6,15-dibenzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-7,18,22,30-tetramethyl-9,24-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-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,24S,27S,30S,34S)-6,15-dibenzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-7,18,22,30-tetramethyl-9,24-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-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,24S,27S,30S,34S)-6,15-dibenzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-7,18,22,30-tetramethyl-9,24-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-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@H](C)[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@@H](C(=O)N2CCCCC2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@H](CC(C)C)NC1=O.

What is the InChIKey of (3S,6S,9S,12S,15S,18S,24S,27S,30S,34S)-6,15-dibenzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-7,18,22,30-tetramethyl-9,24-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-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 ZJIAWRDIILQTKL-XYBXSWDWSA-N. The full InChI is InChI=1S/C64H98N12O13/c1-14-39(8)53-60(85)68-46(30-36(2)3)62(87)74(12)35-51(79)66-40(9)55(80)67-45(32-43-24-18-15-19-25-43)57(82)73-54(42(11)77)61(86)69-47(31-37(4)5)63(88)75(13)49(33-44-26-20-16-21-27-44)58(83)71-52(38(6)7)59(84)70-48(64(89)76-28-22-17-23-29-76)34-50(78)65-41(10)56(81)72-53/h15-16,18-21,24-27,36-42,45-49,52-54,77H,14,17,22-23,28-35H2,1-13H3,(H,65,78)(H,66,79)(H,67,80)(H,68,85)(H,69,86)(H,70,84)(H,71,83)(H,72,81)(H,73,82)/t39-,40-,41-,42+,45-,46-,47-,48-,49-,52-,53-,54-/m0/s1.

What are the key properties of (3S,6S,9S,12S,15S,18S,24S,27S,30S,34S)-6,15-dibenzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-7,18,22,30-tetramethyl-9,24-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-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,24S,27S,30S,34S)-6,15-dibenzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-7,18,22,30-tetramethyl-9,24-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-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 1243.56 g/mol, XLogP of 0.75, 13 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15S,18S,24S,27S,30S,34S)-6,15-dibenzyl-27-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-7,18,22,30-tetramethyl-9,24-bis(2-methylpropyl)-34-(piperidine-1-carbonyl)-3-propan-2-yl-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 122467738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).