(3S,6S,9S,12S,18S,21S,24S,27R,30S,33R)-21-[(1R,2R)-4-(benzylamino)-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

C69H119N11O14 — CID 140875750

About (3S,6S,9S,12S,18S,21S,24S,27R,30S,33R)-21-[(1R,2R)-4-(benzylamino)-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,27R,30S,33R)-21-[(1R,2R)-4-(benzylamino)-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 140875750) has the molecular formula C69H119N11O14 and a molecular weight of 1326.77 g/mol. Its IUPAC name is (3S,6S,9S,12S,18S,21S,24S,27R,30S,33R)-21-[(1R,2R)-4-(benzylamino)-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,27R,30S,33R)-21-[(1R,2R)-4-(benzylamino)-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: 140875750
• Molecular Formula: C69H119N11O14
• Molecular Weight: 1326.77 g/mol
• Exact Mass: 1325.89
• IUPAC Name: (3S,6S,9S,12S,18S,21S,24S,27R,30S,33R)-21-[(1R,2R)-4-(benzylamino)-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)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@H](C)CCNCc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)NC(=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)C1=O
• InChI: InChI=1S/C69H119N11O14/c1-38(2)31-49-64(88)77(20)52(34-41(7)8)60(84)71-46(16)69(93)94-59(44(13)14)68(92)78(21)53(35-42(9)10)62(86)73-50(32-39(3)4)65(89)79(22)56(43(11)12)67(91)80(23)57(58(83)45(15)29-30-70-36-48-27-25-24-26-28-48)63(87)74-55(47(17)81)66(90)75(18)37-54(82)76(19)51(33-40(5)6)61(85)72-49/h24-28,38-47,49-53,55-59,70,81,83H,29-37H2,1-23H3,(H,71,84)(H,72,85)(H,73,86)(H,74,87)/t45-,46+,47-,49+,50-,51+,52+,53+,55+,56+,57+,58-,59-/m1/s1
• InChIKey: NPFPOQUCASYATR-LHRARCNRSA-N
• XLogP: 3.56
• TPSA: 317.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.77
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,18S,21S,24S,27R,30S,33R)-21-[(1R,2R)-4-(benzylamino)-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,27R,30S,33R)-21-[(1R,2R)-4-(benzylamino)-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 140875750) is (3S,6S,9S,12S,18S,21S,24S,27R,30S,33R)-21-[(1R,2R)-4-(benzylamino)-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,27R,30S,33R)-21-[(1R,2R)-4-(benzylamino)-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,27R,30S,33R)-21-[(1R,2R)-4-(benzylamino)-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)CN(C)C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@H](C)CCNCc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](CC(C)C)NC(=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)C1=O.

What is the InChIKey of (3S,6S,9S,12S,18S,21S,24S,27R,30S,33R)-21-[(1R,2R)-4-(benzylamino)-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 NPFPOQUCASYATR-LHRARCNRSA-N. The full InChI is InChI=1S/C69H119N11O14/c1-38(2)31-49-64(88)77(20)52(34-41(7)8)60(84)71-46(16)69(93)94-59(44(13)14)68(92)78(21)53(35-42(9)10)62(86)73-50(32-39(3)4)65(89)79(22)56(43(11)12)67(91)80(23)57(58(83)45(15)29-30-70-36-48-27-25-24-26-28-48)63(87)74-55(47(17)81)66(90)75(18)37-54(82)76(19)51(33-40(5)6)61(85)72-49/h24-28,38-47,49-53,55-59,70,81,83H,29-37H2,1-23H3,(H,71,84)(H,72,85)(H,73,86)(H,74,87)/t45-,46+,47-,49+,50-,51+,52+,53+,55+,56+,57+,58-,59-/m1/s1.

What are the key properties of (3S,6S,9S,12S,18S,21S,24S,27R,30S,33R)-21-[(1R,2R)-4-(benzylamino)-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,27R,30S,33R)-21-[(1R,2R)-4-(benzylamino)-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 1326.77 g/mol, XLogP of 3.56, 20 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,18S,21S,24S,27R,30S,33R)-21-[(1R,2R)-4-(benzylamino)-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 140875750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).