(3S,6S,9S,15S,18S,21S,24S,27R,31S)-9,15-dibenzyl-18-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,7,10,16,19,21,22-heptamethyl-3,6-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-27-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone

C65H101N11O12 — CID 122467818

About (3S,6S,9S,15S,18S,21S,24S,27R,31S)-9,15-dibenzyl-18-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,7,10,16,19,21,22-heptamethyl-3,6-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-27-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone

(3S,6S,9S,15S,18S,21S,24S,27R,31S)-9,15-dibenzyl-18-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,7,10,16,19,21,22-heptamethyl-3,6-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-27-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone (PubChem CID 122467818) has the molecular formula C65H101N11O12 and a molecular weight of 1228.59 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,24S,27R,31S)-9,15-dibenzyl-18-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,7,10,16,19,21,22-heptamethyl-3,6-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-27-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone.

Molecular Properties

• Compound Name: (3S,6S,9S,15S,18S,21S,24S,27R,31S)-9,15-dibenzyl-18-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,7,10,16,19,21,22-heptamethyl-3,6-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-27-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
• PubChem CID: 122467818
• Molecular Formula: C65H101N11O12
• Molecular Weight: 1228.59 g/mol
• Exact Mass: 1227.76
• IUPAC Name: (3S,6S,9S,15S,18S,21S,24S,27R,31S)-9,15-dibenzyl-18-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,7,10,16,19,21,22-heptamethyl-3,6-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-27-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
• SMILES: CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)[C@@H](Cc2ccccc2)C(=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@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N1C
• InChI: InChI=1S/C65H101N11O12/c1-17-42(8)56-65(88)73(14)49(35-45-27-21-18-22-28-45)57(80)66-38-53(79)71(12)51(36-46-29-23-19-24-30-46)63(86)74(15)50(34-40(4)5)62(85)72(13)48(33-39(2)3)58(81)67-47(61(84)76-31-25-20-26-32-76)37-52(78)68-54(41(6)7)59(82)69-55(44(10)77)64(87)70(11)43(9)60(83)75(56)16/h18-19,21-24,27-30,39-44,47-51,54-56,77H,17,20,25-26,31-38H2,1-16H3,(H,66,80)(H,67,81)(H,68,78)(H,69,82)/t42-,43-,44+,47-,48-,49-,50-,51-,54+,55-,56-/m0/s1
• InChIKey: MEKULTWZBXODLS-CNKKTVDQSA-N
• XLogP: 2.62
• TPSA: 278.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1228.59
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,15S,18S,21S,24S,27R,31S)-9,15-dibenzyl-18-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,7,10,16,19,21,22-heptamethyl-3,6-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-27-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone?

The IUPAC name of (3S,6S,9S,15S,18S,21S,24S,27R,31S)-9,15-dibenzyl-18-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,7,10,16,19,21,22-heptamethyl-3,6-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-27-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone (CID 122467818) is (3S,6S,9S,15S,18S,21S,24S,27R,31S)-9,15-dibenzyl-18-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,7,10,16,19,21,22-heptamethyl-3,6-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-27-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone.

What is the SMILES notation for (3S,6S,9S,15S,18S,21S,24S,27R,31S)-9,15-dibenzyl-18-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,7,10,16,19,21,22-heptamethyl-3,6-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-27-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone?

The canonical SMILES for (3S,6S,9S,15S,18S,21S,24S,27R,31S)-9,15-dibenzyl-18-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,7,10,16,19,21,22-heptamethyl-3,6-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-27-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone is CC[C@H](C)[C@H]1C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)NCC(=O)N(C)[C@@H](Cc2ccccc2)C(=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@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,15S,18S,21S,24S,27R,31S)-9,15-dibenzyl-18-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,7,10,16,19,21,22-heptamethyl-3,6-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-27-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone?

The InChIKey is MEKULTWZBXODLS-CNKKTVDQSA-N. The full InChI is InChI=1S/C65H101N11O12/c1-17-42(8)56-65(88)73(14)49(35-45-27-21-18-22-28-45)57(80)66-38-53(79)71(12)51(36-46-29-23-19-24-30-46)63(86)74(15)50(34-40(4)5)62(85)72(13)48(33-39(2)3)58(81)67-47(61(84)76-31-25-20-26-32-76)37-52(78)68-54(41(6)7)59(82)69-55(44(10)77)64(87)70(11)43(9)60(83)75(56)16/h18-19,21-24,27-30,39-44,47-51,54-56,77H,17,20,25-26,31-38H2,1-16H3,(H,66,80)(H,67,81)(H,68,78)(H,69,82)/t42-,43-,44+,47-,48-,49-,50-,51-,54+,55-,56-/m0/s1.

What are the key properties of (3S,6S,9S,15S,18S,21S,24S,27R,31S)-9,15-dibenzyl-18-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,7,10,16,19,21,22-heptamethyl-3,6-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-27-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone?

(3S,6S,9S,15S,18S,21S,24S,27R,31S)-9,15-dibenzyl-18-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,7,10,16,19,21,22-heptamethyl-3,6-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-27-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone has a molecular weight of 1228.59 g/mol, XLogP of 2.62, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15S,18S,21S,24S,27R,31S)-9,15-dibenzyl-18-[(2S)-butan-2-yl]-24-[(1R)-1-hydroxyethyl]-4,7,10,16,19,21,22-heptamethyl-3,6-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-27-propan-2-yl-1,4,7,10,13,16,19,22,25,28-decazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone is sourced from PubChem (CID 122467818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).