(3S,6S,9S,12S,15S,18S,21S,24S,27S,31S)-6,15-dibenzyl-21-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-4,7,18,19,22,27-hexamethyl-9,24-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-3-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

C64H99N11O12 — CID 122467861

About (3S,6S,9S,12S,15S,18S,21S,24S,27S,31S)-6,15-dibenzyl-21-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-4,7,18,19,22,27-hexamethyl-9,24-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-3-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,12S,15S,18S,21S,24S,27S,31S)-6,15-dibenzyl-21-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-4,7,18,19,22,27-hexamethyl-9,24-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-3-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 122467861) has the molecular formula C64H99N11O12 and a molecular weight of 1214.56 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S,21S,24S,27S,31S)-6,15-dibenzyl-21-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-4,7,18,19,22,27-hexamethyl-9,24-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-3-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,12S,15S,18S,21S,24S,27S,31S)-6,15-dibenzyl-21-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-4,7,18,19,22,27-hexamethyl-9,24-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-3-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: 122467861
• Molecular Formula: C64H99N11O12
• Molecular Weight: 1214.56 g/mol
• Exact Mass: 1213.75
• IUPAC Name: (3S,6S,9S,12S,15S,18S,21S,24S,27S,31S)-6,15-dibenzyl-21-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-4,7,18,19,22,27-hexamethyl-9,24-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-3-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](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)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@@H](CC(C)C)C(=O)N1C
• InChI: InChI=1S/C64H99N11O12/c1-16-40(8)54-64(87)71(12)42(10)56(79)66-46(34-44-26-20-17-21-27-44)57(80)70-52(43(11)76)58(81)68-47(32-37(2)3)60(83)72(13)50(35-45-28-22-18-23-29-45)63(86)73(14)53(39(6)7)59(82)69-49(62(85)75-30-24-19-25-31-75)36-51(77)65-41(9)55(78)67-48(33-38(4)5)61(84)74(54)15/h17-18,20-23,26-29,37-43,46-50,52-54,76H,16,19,24-25,30-36H2,1-15H3,(H,65,77)(H,66,79)(H,67,78)(H,68,81)(H,69,82)(H,70,80)/t40-,41-,42-,43+,46-,47-,48-,49-,50-,52-,53-,54-/m0/s1
• InChIKey: DNZCIERRHYTABT-CJOGFTKYSA-N
• XLogP: 2.32
• TPSA: 296.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1214.56
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,18S,21S,24S,27S,31S)-6,15-dibenzyl-21-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-4,7,18,19,22,27-hexamethyl-9,24-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-3-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,12S,15S,18S,21S,24S,27S,31S)-6,15-dibenzyl-21-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-4,7,18,19,22,27-hexamethyl-9,24-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-3-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 122467861) is (3S,6S,9S,12S,15S,18S,21S,24S,27S,31S)-6,15-dibenzyl-21-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-4,7,18,19,22,27-hexamethyl-9,24-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-3-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,12S,15S,18S,21S,24S,27S,31S)-6,15-dibenzyl-21-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-4,7,18,19,22,27-hexamethyl-9,24-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-3-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,12S,15S,18S,21S,24S,27S,31S)-6,15-dibenzyl-21-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-4,7,18,19,22,27-hexamethyl-9,24-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-3-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](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)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@@H](CC(C)C)C(=O)N1C.

What is the InChIKey of (3S,6S,9S,12S,15S,18S,21S,24S,27S,31S)-6,15-dibenzyl-21-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-4,7,18,19,22,27-hexamethyl-9,24-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-3-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 DNZCIERRHYTABT-CJOGFTKYSA-N. The full InChI is InChI=1S/C64H99N11O12/c1-16-40(8)54-64(87)71(12)42(10)56(79)66-46(34-44-26-20-17-21-27-44)57(80)70-52(43(11)76)58(81)68-47(32-37(2)3)60(83)72(13)50(35-45-28-22-18-23-29-45)63(86)73(14)53(39(6)7)59(82)69-49(62(85)75-30-24-19-25-31-75)36-51(77)65-41(9)55(78)67-48(33-38(4)5)61(84)74(54)15/h17-18,20-23,26-29,37-43,46-50,52-54,76H,16,19,24-25,30-36H2,1-15H3,(H,65,77)(H,66,79)(H,67,78)(H,68,81)(H,69,82)(H,70,80)/t40-,41-,42-,43+,46-,47-,48-,49-,50-,52-,53-,54-/m0/s1.

What are the key properties of (3S,6S,9S,12S,15S,18S,21S,24S,27S,31S)-6,15-dibenzyl-21-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-4,7,18,19,22,27-hexamethyl-9,24-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-3-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,12S,15S,18S,21S,24S,27S,31S)-6,15-dibenzyl-21-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-4,7,18,19,22,27-hexamethyl-9,24-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-3-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 1214.56 g/mol, XLogP of 2.32, 13 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,15S,18S,21S,24S,27S,31S)-6,15-dibenzyl-21-[(2S)-butan-2-yl]-12-[(1R)-1-hydroxyethyl]-4,7,18,19,22,27-hexamethyl-9,24-bis(2-methylpropyl)-31-(piperidine-1-carbonyl)-3-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 122467861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).