(3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbutyl]-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

C68H123N11O15 — CID 123654618

About (3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbutyl]-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

(3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbutyl]-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 123654618) has the molecular formula C68H123N11O15 and a molecular weight of 1334.79 g/mol. Its IUPAC name is (3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbutyl]-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: (3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbutyl]-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: 123654618
• Molecular Formula: C68H123N11O15
• Molecular Weight: 1334.79 g/mol
• Exact Mass: 1333.92
• IUPAC Name: (3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbutyl]-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]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H]([C@H](O)[C@H](C)CCN2CCCCC2CO)C(=O)N[C@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)O[C@@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C68H123N11O15/c1-37(2)30-48-63(88)75(20)51(33-40(7)8)59(84)69-45(16)68(93)94-58(43(13)14)67(92)76(21)52(34-41(9)10)61(86)71-49(31-38(3)4)64(89)77(22)55(42(11)12)66(91)78(23)56(57(83)44(15)27-29-79-28-25-24-26-47(79)36-80)62(87)72-54(46(17)81)65(90)73(18)35-53(82)74(19)50(32-39(5)6)60(85)70-48/h37-52,54-58,80-81,83H,24-36H2,1-23H3,(H,69,84)(H,70,85)(H,71,86)(H,72,87)/t44-,45-,46-,47?,48-,49-,50+,51-,52-,54-,55-,56-,57-,58+/m1/s1
• InChIKey: SQXFZLVQVVBHRG-ULFSBQIYSA-N
• XLogP: 2.62
• TPSA: 328.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1334.79
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbutyl]-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 (3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbutyl]-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 123654618) is (3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbutyl]-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 (3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbutyl]-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 (3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbutyl]-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]1C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H]([C@H](O)[C@H](C)CCN2CCCCC2CO)C(=O)N[C@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)O[C@@H](C(C)C)C(=O)N1C.

What is the InChIKey of (3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbutyl]-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 SQXFZLVQVVBHRG-ULFSBQIYSA-N. The full InChI is InChI=1S/C68H123N11O15/c1-37(2)30-48-63(88)75(20)51(33-40(7)8)59(84)69-45(16)68(93)94-58(43(13)14)67(92)76(21)52(34-41(9)10)61(86)71-49(31-38(3)4)64(89)77(22)55(42(11)12)66(91)78(23)56(57(83)44(15)27-29-79-28-25-24-26-47(79)36-80)62(87)72-54(46(17)81)65(90)73(18)35-53(82)74(19)50(32-39(5)6)60(85)70-48/h37-52,54-58,80-81,83H,24-36H2,1-23H3,(H,69,84)(H,70,85)(H,71,86)(H,72,87)/t44-,45-,46-,47?,48-,49-,50+,51-,52-,54-,55-,56-,57-,58+/m1/s1.

What are the key properties of (3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbutyl]-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?

(3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbutyl]-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 1334.79 g/mol, XLogP of 2.62, 19 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,9R,12S,18R,21R,24R,27R,30R,33S)-18-[(1R)-1-hydroxyethyl]-21-[(1R,2R)-1-hydroxy-4-[2-(hydroxymethyl)piperidin-1-yl]-2-methylbutyl]-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 123654618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).