(3R,4R)-4-[(2S,5R,8S,11R,14R,17S,24S,27R,30R,33S)-4,10,13,19,23,29,33-heptamethyl-5,8,24,27,30-pentakis(2-methylpropyl)-3,6,9,12,15,18,21,25,28,31,34-undecaoxo-2,11-di(propan-2-yl)-17-[(1R)-1-triethylsilyloxyethyl]-1-oxa-4,7,10,13,16,19,23,26,29,32-decazacyclotetratriacont-14-yl]-3-methyl-4-triethylsilyloxybutanoic acid

C75H140N10O16Si2 — CID 140764538

About (3R,4R)-4-[(2S,5R,8S,11R,14R,17S,24S,27R,30R,33S)-4,10,13,19,23,29,33-heptamethyl-5,8,24,27,30-pentakis(2-methylpropyl)-3,6,9,12,15,18,21,25,28,31,34-undecaoxo-2,11-di(propan-2-yl)-17-[(1R)-1-triethylsilyloxyethyl]-1-oxa-4,7,10,13,16,19,23,26,29,32-decazacyclotetratriacont-14-yl]-3-methyl-4-triethylsilyloxybutanoic acid

(3R,4R)-4-[(2S,5R,8S,11R,14R,17S,24S,27R,30R,33S)-4,10,13,19,23,29,33-heptamethyl-5,8,24,27,30-pentakis(2-methylpropyl)-3,6,9,12,15,18,21,25,28,31,34-undecaoxo-2,11-di(propan-2-yl)-17-[(1R)-1-triethylsilyloxyethyl]-1-oxa-4,7,10,13,16,19,23,26,29,32-decazacyclotetratriacont-14-yl]-3-methyl-4-triethylsilyloxybutanoic acid (PubChem CID 140764538) has the molecular formula C75H140N10O16Si2 and a molecular weight of 1494.17 g/mol. Its IUPAC name is (3R,4R)-4-[(2S,5R,8S,11R,14R,17S,24S,27R,30R,33S)-4,10,13,19,23,29,33-heptamethyl-5,8,24,27,30-pentakis(2-methylpropyl)-3,6,9,12,15,18,21,25,28,31,34-undecaoxo-2,11-di(propan-2-yl)-17-[(1R)-1-triethylsilyloxyethyl]-1-oxa-4,7,10,13,16,19,23,26,29,32-decazacyclotetratriacont-14-yl]-3-methyl-4-triethylsilyloxybutanoic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-[(2S,5R,8S,11R,14R,17S,24S,27R,30R,33S)-4,10,13,19,23,29,33-heptamethyl-5,8,24,27,30-pentakis(2-methylpropyl)-3,6,9,12,15,18,21,25,28,31,34-undecaoxo-2,11-di(propan-2-yl)-17-[(1R)-1-triethylsilyloxyethyl]-1-oxa-4,7,10,13,16,19,23,26,29,32-decazacyclotetratriacont-14-yl]-3-methyl-4-triethylsilyloxybutanoic acid
• PubChem CID: 140764538
• Molecular Formula: C75H140N10O16Si2
• Molecular Weight: 1494.17 g/mol
• Exact Mass: 1493.00
• IUPAC Name: (3R,4R)-4-[(2S,5R,8S,11R,14R,17S,24S,27R,30R,33S)-4,10,13,19,23,29,33-heptamethyl-5,8,24,27,30-pentakis(2-methylpropyl)-3,6,9,12,15,18,21,25,28,31,34-undecaoxo-2,11-di(propan-2-yl)-17-[(1R)-1-triethylsilyloxyethyl]-1-oxa-4,7,10,13,16,19,23,26,29,32-decazacyclotetratriacont-14-yl]-3-methyl-4-triethylsilyloxybutanoic acid
• SMILES: CC[Si](CC)(CC)O[C@H]([C@H](C)CC(=O)O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O[Si](CC)(CC)CC)C(=O)N(C)CC(=O)CN(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)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C75H140N10O16Si2/c1-30-102(31-2,32-3)100-53(23)61-72(95)81(25)43-54(86)42-80(24)57(38-46(11)12)66(89)77-55(36-44(7)8)70(93)82(26)58(39-47(13)14)67(90)76-52(22)75(98)99-64(50(19)20)74(97)83(27)59(40-48(15)16)68(91)78-56(37-45(9)10)71(94)84(28)62(49(17)18)73(96)85(29)63(69(92)79-61)65(51(21)41-60(87)88)101-103(33-4,34-5)35-6/h44-53,55-59,61-65H,30-43H2,1-29H3,(H,76,90)(H,77,89)(H,78,91)(H,79,92)(H,87,88)/t51-,52+,53-,55-,56+,57+,58-,59-,61+,62-,63-,64+,65-/m1/s1
• InChIKey: BHBZOBNMOWSELM-XUGWZRLISA-N
• XLogP: 7.96
• TPSA: 320.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1494.17
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(2S,5R,8S,11R,14R,17S,24S,27R,30R,33S)-4,10,13,19,23,29,33-heptamethyl-5,8,24,27,30-pentakis(2-methylpropyl)-3,6,9,12,15,18,21,25,28,31,34-undecaoxo-2,11-di(propan-2-yl)-17-[(1R)-1-triethylsilyloxyethyl]-1-oxa-4,7,10,13,16,19,23,26,29,32-decazacyclotetratriacont-14-yl]-3-methyl-4-triethylsilyloxybutanoic acid?

The IUPAC name of (3R,4R)-4-[(2S,5R,8S,11R,14R,17S,24S,27R,30R,33S)-4,10,13,19,23,29,33-heptamethyl-5,8,24,27,30-pentakis(2-methylpropyl)-3,6,9,12,15,18,21,25,28,31,34-undecaoxo-2,11-di(propan-2-yl)-17-[(1R)-1-triethylsilyloxyethyl]-1-oxa-4,7,10,13,16,19,23,26,29,32-decazacyclotetratriacont-14-yl]-3-methyl-4-triethylsilyloxybutanoic acid (CID 140764538) is (3R,4R)-4-[(2S,5R,8S,11R,14R,17S,24S,27R,30R,33S)-4,10,13,19,23,29,33-heptamethyl-5,8,24,27,30-pentakis(2-methylpropyl)-3,6,9,12,15,18,21,25,28,31,34-undecaoxo-2,11-di(propan-2-yl)-17-[(1R)-1-triethylsilyloxyethyl]-1-oxa-4,7,10,13,16,19,23,26,29,32-decazacyclotetratriacont-14-yl]-3-methyl-4-triethylsilyloxybutanoic acid.

What is the SMILES notation for (3R,4R)-4-[(2S,5R,8S,11R,14R,17S,24S,27R,30R,33S)-4,10,13,19,23,29,33-heptamethyl-5,8,24,27,30-pentakis(2-methylpropyl)-3,6,9,12,15,18,21,25,28,31,34-undecaoxo-2,11-di(propan-2-yl)-17-[(1R)-1-triethylsilyloxyethyl]-1-oxa-4,7,10,13,16,19,23,26,29,32-decazacyclotetratriacont-14-yl]-3-methyl-4-triethylsilyloxybutanoic acid?

The canonical SMILES for (3R,4R)-4-[(2S,5R,8S,11R,14R,17S,24S,27R,30R,33S)-4,10,13,19,23,29,33-heptamethyl-5,8,24,27,30-pentakis(2-methylpropyl)-3,6,9,12,15,18,21,25,28,31,34-undecaoxo-2,11-di(propan-2-yl)-17-[(1R)-1-triethylsilyloxyethyl]-1-oxa-4,7,10,13,16,19,23,26,29,32-decazacyclotetratriacont-14-yl]-3-methyl-4-triethylsilyloxybutanoic acid is CC[Si](CC)(CC)O[C@H]([C@H](C)CC(=O)O)[C@@H]1C(=O)N[C@@H]([C@@H](C)O[Si](CC)(CC)CC)C(=O)N(C)CC(=O)CN(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)N(C)[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C.

What is the InChIKey of (3R,4R)-4-[(2S,5R,8S,11R,14R,17S,24S,27R,30R,33S)-4,10,13,19,23,29,33-heptamethyl-5,8,24,27,30-pentakis(2-methylpropyl)-3,6,9,12,15,18,21,25,28,31,34-undecaoxo-2,11-di(propan-2-yl)-17-[(1R)-1-triethylsilyloxyethyl]-1-oxa-4,7,10,13,16,19,23,26,29,32-decazacyclotetratriacont-14-yl]-3-methyl-4-triethylsilyloxybutanoic acid?

The InChIKey is BHBZOBNMOWSELM-XUGWZRLISA-N. The full InChI is InChI=1S/C75H140N10O16Si2/c1-30-102(31-2,32-3)100-53(23)61-72(95)81(25)43-54(86)42-80(24)57(38-46(11)12)66(89)77-55(36-44(7)8)70(93)82(26)58(39-47(13)14)67(90)76-52(22)75(98)99-64(50(19)20)74(97)83(27)59(40-48(15)16)68(91)78-56(37-45(9)10)71(94)84(28)62(49(17)18)73(96)85(29)63(69(92)79-61)65(51(21)41-60(87)88)101-103(33-4,34-5)35-6/h44-53,55-59,61-65H,30-43H2,1-29H3,(H,76,90)(H,77,89)(H,78,91)(H,79,92)(H,87,88)/t51-,52+,53-,55-,56+,57+,58-,59-,61+,62-,63-,64+,65-/m1/s1.

What are the key properties of (3R,4R)-4-[(2S,5R,8S,11R,14R,17S,24S,27R,30R,33S)-4,10,13,19,23,29,33-heptamethyl-5,8,24,27,30-pentakis(2-methylpropyl)-3,6,9,12,15,18,21,25,28,31,34-undecaoxo-2,11-di(propan-2-yl)-17-[(1R)-1-triethylsilyloxyethyl]-1-oxa-4,7,10,13,16,19,23,26,29,32-decazacyclotetratriacont-14-yl]-3-methyl-4-triethylsilyloxybutanoic acid?

(3R,4R)-4-[(2S,5R,8S,11R,14R,17S,24S,27R,30R,33S)-4,10,13,19,23,29,33-heptamethyl-5,8,24,27,30-pentakis(2-methylpropyl)-3,6,9,12,15,18,21,25,28,31,34-undecaoxo-2,11-di(propan-2-yl)-17-[(1R)-1-triethylsilyloxyethyl]-1-oxa-4,7,10,13,16,19,23,26,29,32-decazacyclotetratriacont-14-yl]-3-methyl-4-triethylsilyloxybutanoic acid has a molecular weight of 1494.17 g/mol, XLogP of 7.96, 27 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[(2S,5R,8S,11R,14R,17S,24S,27R,30R,33S)-4,10,13,19,23,29,33-heptamethyl-5,8,24,27,30-pentakis(2-methylpropyl)-3,6,9,12,15,18,21,25,28,31,34-undecaoxo-2,11-di(propan-2-yl)-17-[(1R)-1-triethylsilyloxyethyl]-1-oxa-4,7,10,13,16,19,23,26,29,32-decazacyclotetratriacont-14-yl]-3-methyl-4-triethylsilyloxybutanoic acid is sourced from PubChem (CID 140764538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).