(3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-21-[(1R,2R)-4-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-methylbutyl]-18-[(1R)-1-hydroxyethyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

C67H119F2N11O14 — CID 140688030

About (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-21-[(1R,2R)-4-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-methylbutyl]-18-[(1R)-1-hydroxyethyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

(3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-21-[(1R,2R)-4-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-methylbutyl]-18-[(1R)-1-hydroxyethyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (PubChem CID 140688030) has the molecular formula C67H119F2N11O14 and a molecular weight of 1340.75 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-21-[(1R,2R)-4-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-methylbutyl]-18-[(1R)-1-hydroxyethyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-21-[(1R,2R)-4-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-methylbutyl]-18-[(1R)-1-hydroxyethyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• PubChem CID: 140688030
• Molecular Formula: C67H119F2N11O14
• Molecular Weight: 1340.75 g/mol
• Exact Mass: 1339.89
• IUPAC Name: (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-21-[(1R,2R)-4-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-methylbutyl]-18-[(1R)-1-hydroxyethyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@H](C)CCN2CCC(F)(F)CC2)N(C)C(=O)[C@H](C(C)C)N(C)C1=O
• InChI: InChI=1S/C67H119F2N11O14/c1-36(2)30-46-61(88)76(20)49(33-39(7)8)57(84)70-44(16)66(93)94-56(42(13)14)65(92)77(21)50(34-40(9)10)59(86)72-47(31-37(3)4)62(89)78(22)53(41(11)12)64(91)79(23)54(55(83)43(15)24-27-80-28-25-67(68,69)26-29-80)60(87)73-52(45(17)81)63(90)74(18)35-51(82)75(19)48(32-38(5)6)58(85)71-46/h36-50,52-56,81,83H,24-35H2,1-23H3,(H,70,84)(H,71,85)(H,72,86)(H,73,87)/t43-,44+,45-,46+,47+,48+,49+,50+,52+,53+,54+,55-,56-/m1/s1
• InChIKey: ZJPRKRKRTMMJJJ-DUQHPZJTSA-N
• XLogP: 3.51
• TPSA: 308.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1340.75
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-21-[(1R,2R)-4-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-methylbutyl]-18-[(1R)-1-hydroxyethyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The IUPAC name of (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-21-[(1R,2R)-4-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-methylbutyl]-18-[(1R)-1-hydroxyethyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone (CID 140688030) is (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-21-[(1R,2R)-4-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-methylbutyl]-18-[(1R)-1-hydroxyethyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-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,30S,33R)-21-[(1R,2R)-4-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-methylbutyl]-18-[(1R)-1-hydroxyethyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The canonical SMILES for (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-21-[(1R,2R)-4-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-methylbutyl]-18-[(1R)-1-hydroxyethyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is CC(C)C[C@@H]1NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@H](C)CCN2CCC(F)(F)CC2)N(C)C(=O)[C@H](C(C)C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-21-[(1R,2R)-4-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-methylbutyl]-18-[(1R)-1-hydroxyethyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

The InChIKey is ZJPRKRKRTMMJJJ-DUQHPZJTSA-N. The full InChI is InChI=1S/C67H119F2N11O14/c1-36(2)30-46-61(88)76(20)49(33-39(7)8)57(84)70-44(16)66(93)94-56(42(13)14)65(92)77(21)50(34-40(9)10)59(86)72-47(31-37(3)4)62(89)78(22)53(41(11)12)64(91)79(23)54(55(83)43(15)24-27-80-28-25-67(68,69)26-29-80)60(87)73-52(45(17)81)63(90)74(18)35-51(82)75(19)48(32-38(5)6)58(85)71-46/h36-50,52-56,81,83H,24-35H2,1-23H3,(H,70,84)(H,71,85)(H,72,86)(H,73,87)/t43-,44+,45-,46+,47+,48+,49+,50+,52+,53+,54+,55-,56-/m1/s1.

What are the key properties of (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-21-[(1R,2R)-4-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-methylbutyl]-18-[(1R)-1-hydroxyethyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone?

(3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-21-[(1R,2R)-4-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-methylbutyl]-18-[(1R)-1-hydroxyethyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone has a molecular weight of 1340.75 g/mol, XLogP of 3.51, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,18S,21S,24S,27S,30S,33R)-21-[(1R,2R)-4-(4,4-difluoropiperidin-1-yl)-1-hydroxy-2-methylbutyl]-18-[(1R)-1-hydroxyethyl]-3,7,13,16,22,25,31-heptamethyl-6,9,12,27,30-pentakis(2-methylpropyl)-24,33-di(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone is sourced from PubChem (CID 140688030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).