(3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28,30-heptamethyl-12,21-bis(2-methylpropyl)-9-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-3,24-di(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

C75H112N12O13 — CID 153486956

About (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28,30-heptamethyl-12,21-bis(2-methylpropyl)-9-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-3,24-di(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,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28,30-heptamethyl-12,21-bis(2-methylpropyl)-9-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-3,24-di(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 153486956) has the molecular formula C75H112N12O13 and a molecular weight of 1389.79 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28,30-heptamethyl-12,21-bis(2-methylpropyl)-9-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-3,24-di(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,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28,30-heptamethyl-12,21-bis(2-methylpropyl)-9-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-3,24-di(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: 153486956
• Molecular Formula: C75H112N12O13
• Molecular Weight: 1389.79 g/mol
• Exact Mass: 1388.85
• IUPAC Name: (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28,30-heptamethyl-12,21-bis(2-methylpropyl)-9-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-3,24-di(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)C[C@H]1C(=O)N[C@@H](CCCc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N1C
• InChI: InChI=1S/C75H112N12O13/c1-46(2)40-57-66(91)77-55(37-29-36-52-30-21-17-22-31-52)71(96)85(15)60(43-54-34-25-19-26-35-54)73(98)86(16)65(49(7)8)69(94)78-56(72(97)87-38-27-20-28-39-87)44-61(89)76-50(9)70(95)83(13)59(42-53-32-23-18-24-33-53)68(93)79-63(48(5)6)75(100)84(14)58(41-47(3)4)67(92)80-64(51(10)88)74(99)81(11)45-62(90)82(57)12/h17-19,21-26,30-35,46-51,55-60,63-65,88H,20,27-29,36-45H2,1-16H3,(H,76,89)(H,77,91)(H,78,94)(H,79,93)(H,80,92)/t50-,51-,55+,56+,57+,58+,59+,60+,63+,64+,65+/m1/s1
• InChIKey: COPRQRXTXPOIPW-GEXYTEHXSA-N
• XLogP: 3.73
• TPSA: 307.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1389.79
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28,30-heptamethyl-12,21-bis(2-methylpropyl)-9-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-3,24-di(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,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28,30-heptamethyl-12,21-bis(2-methylpropyl)-9-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-3,24-di(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 153486956) is (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28,30-heptamethyl-12,21-bis(2-methylpropyl)-9-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-3,24-di(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,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28,30-heptamethyl-12,21-bis(2-methylpropyl)-9-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-3,24-di(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,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28,30-heptamethyl-12,21-bis(2-methylpropyl)-9-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-3,24-di(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)C[C@H]1C(=O)N[C@@H](CCCc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N[C@H](C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N1C.

What is the InChIKey of (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28,30-heptamethyl-12,21-bis(2-methylpropyl)-9-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-3,24-di(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 COPRQRXTXPOIPW-GEXYTEHXSA-N. The full InChI is InChI=1S/C75H112N12O13/c1-46(2)40-57-66(91)77-55(37-29-36-52-30-21-17-22-31-52)71(96)85(15)60(43-54-34-25-19-26-35-54)73(98)86(16)65(49(7)8)69(94)78-56(72(97)87-38-27-20-28-39-87)44-61(89)76-50(9)70(95)83(13)59(42-53-32-23-18-24-33-53)68(93)79-63(48(5)6)75(100)84(14)58(41-47(3)4)67(92)80-64(51(10)88)74(99)81(11)45-62(90)82(57)12/h17-19,21-26,30-35,46-51,55-60,63-65,88H,20,27-29,36-45H2,1-16H3,(H,76,89)(H,77,91)(H,78,94)(H,79,93)(H,80,92)/t50-,51-,55+,56+,57+,58+,59+,60+,63+,64+,65+/m1/s1.

What are the key properties of (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28,30-heptamethyl-12,21-bis(2-methylpropyl)-9-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-3,24-di(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,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28,30-heptamethyl-12,21-bis(2-methylpropyl)-9-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-3,24-di(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 1389.79 g/mol, XLogP of 3.73, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,18S,21S,24S,27S,30R,34S)-6,27-dibenzyl-18-[(1R)-1-hydroxyethyl]-4,7,13,16,22,28,30-heptamethyl-12,21-bis(2-methylpropyl)-9-(3-phenylpropyl)-34-(piperidine-1-carbonyl)-3,24-di(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 153486956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).