N-[(3R,7S,16S,17S,23R,27S,36S,37S)-17,37-bis[[tert-butyl(dimethyl)silyl]oxy]-7,27-bis(2-hydroxypropan-2-yl)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decazatricyclo[34.4.0.016,21]tetraconta-19,39-dien-3-yl]-2-trimethylsilylethanesulfonamide

C60H112N12O20S2Si4 — CID 11073302

About N-[(3R,7S,16S,17S,23R,27S,36S,37S)-17,37-bis[[tert-butyl(dimethyl)silyl]oxy]-7,27-bis(2-hydroxypropan-2-yl)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decazatricyclo[34.4.0.016,21]tetraconta-19,39-dien-3-yl]-2-trimethylsilylethanesulfonamide

N-[(3R,7S,16S,17S,23R,27S,36S,37S)-17,37-bis[[tert-butyl(dimethyl)silyl]oxy]-7,27-bis(2-hydroxypropan-2-yl)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decazatricyclo[34.4.0.016,21]tetraconta-19,39-dien-3-yl]-2-trimethylsilylethanesulfonamide (PubChem CID 11073302) has the molecular formula C60H112N12O20S2Si4 and a molecular weight of 1498.10 g/mol. Its IUPAC name is N-[(3R,7S,16S,17S,23R,27S,36S,37S)-17,37-bis[[tert-butyl(dimethyl)silyl]oxy]-7,27-bis(2-hydroxypropan-2-yl)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decazatricyclo[34.4.0.016,21]tetraconta-19,39-dien-3-yl]-2-trimethylsilylethanesulfonamide.

Molecular Properties

• Compound Name: N-[(3R,7S,16S,17S,23R,27S,36S,37S)-17,37-bis[[tert-butyl(dimethyl)silyl]oxy]-7,27-bis(2-hydroxypropan-2-yl)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decazatricyclo[34.4.0.016,21]tetraconta-19,39-dien-3-yl]-2-trimethylsilylethanesulfonamide
• PubChem CID: 11073302
• Molecular Formula: C60H112N12O20S2Si4
• Molecular Weight: 1498.10 g/mol
• Exact Mass: 1496.66
• IUPAC Name: N-[(3R,7S,16S,17S,23R,27S,36S,37S)-17,37-bis[[tert-butyl(dimethyl)silyl]oxy]-7,27-bis(2-hydroxypropan-2-yl)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decazatricyclo[34.4.0.016,21]tetraconta-19,39-dien-3-yl]-2-trimethylsilylethanesulfonamide
• SMILES: CN1CC(=O)N(C)[C@@H](C(C)(C)O)C(=O)OC[C@@H](NS(=O)(=O)CC[Si](C)(C)C)C(=O)N2N=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](C(C)(C)O)C(=O)OC[C@@H](NS(=O)(=O)CC[Si](C)(C)C)C(=O)N2N=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C(=O)NCC1=O
• InChI: InChI=1S/C60H112N12O20S2Si4/c1-57(2,3)97(21,22)91-41-25-27-63-71-47(41)51(77)61-33-43(73)67(11)35-45(75)69(13)50(60(9,10)84)56(82)90-38-40(66-94(87,88)30-32-96(18,19)20)54(80)72-48(42(26-28-64-72)92-98(23,24)58(4,5)6)52(78)62-34-44(74)68(12)36-46(76)70(14)49(59(7,8)83)55(81)89-37-39(53(71)79)65-93(85,86)29-31-95(15,16)17/h27-28,39-42,47-50,65-66,83-84H,25-26,29-38H2,1-24H3,(H,61,77)(H,62,78)/t39-,40-,41+,42+,47+,48+,49-,50-/m1/s1
• InChIKey: WHEXTAGLXHGSAY-OFLXMQSISA-N
• XLogP: 0.64
• TPSA: 408.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1498.10
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R,7S,16S,17S,23R,27S,36S,37S)-17,37-bis[[tert-butyl(dimethyl)silyl]oxy]-7,27-bis(2-hydroxypropan-2-yl)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decazatricyclo[34.4.0.016,21]tetraconta-19,39-dien-3-yl]-2-trimethylsilylethanesulfonamide?

The IUPAC name of N-[(3R,7S,16S,17S,23R,27S,36S,37S)-17,37-bis[[tert-butyl(dimethyl)silyl]oxy]-7,27-bis(2-hydroxypropan-2-yl)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decazatricyclo[34.4.0.016,21]tetraconta-19,39-dien-3-yl]-2-trimethylsilylethanesulfonamide (CID 11073302) is N-[(3R,7S,16S,17S,23R,27S,36S,37S)-17,37-bis[[tert-butyl(dimethyl)silyl]oxy]-7,27-bis(2-hydroxypropan-2-yl)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decazatricyclo[34.4.0.016,21]tetraconta-19,39-dien-3-yl]-2-trimethylsilylethanesulfonamide.

What is the SMILES notation for N-[(3R,7S,16S,17S,23R,27S,36S,37S)-17,37-bis[[tert-butyl(dimethyl)silyl]oxy]-7,27-bis(2-hydroxypropan-2-yl)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decazatricyclo[34.4.0.016,21]tetraconta-19,39-dien-3-yl]-2-trimethylsilylethanesulfonamide?

The canonical SMILES for N-[(3R,7S,16S,17S,23R,27S,36S,37S)-17,37-bis[[tert-butyl(dimethyl)silyl]oxy]-7,27-bis(2-hydroxypropan-2-yl)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decazatricyclo[34.4.0.016,21]tetraconta-19,39-dien-3-yl]-2-trimethylsilylethanesulfonamide is CN1CC(=O)N(C)[C@@H](C(C)(C)O)C(=O)OC[C@@H](NS(=O)(=O)CC[Si](C)(C)C)C(=O)N2N=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C(=O)NCC(=O)N(C)CC(=O)N(C)[C@@H](C(C)(C)O)C(=O)OC[C@@H](NS(=O)(=O)CC[Si](C)(C)C)C(=O)N2N=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2C(=O)NCC1=O.

What is the InChIKey of N-[(3R,7S,16S,17S,23R,27S,36S,37S)-17,37-bis[[tert-butyl(dimethyl)silyl]oxy]-7,27-bis(2-hydroxypropan-2-yl)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decazatricyclo[34.4.0.016,21]tetraconta-19,39-dien-3-yl]-2-trimethylsilylethanesulfonamide?

The InChIKey is WHEXTAGLXHGSAY-OFLXMQSISA-N. The full InChI is InChI=1S/C60H112N12O20S2Si4/c1-57(2,3)97(21,22)91-41-25-27-63-71-47(41)51(77)61-33-43(73)67(11)35-45(75)69(13)50(60(9,10)84)56(82)90-38-40(66-94(87,88)30-32-96(18,19)20)54(80)72-48(42(26-28-64-72)92-98(23,24)58(4,5)6)52(78)62-34-44(74)68(12)36-46(76)70(14)49(59(7,8)83)55(81)89-37-39(53(71)79)65-93(85,86)29-31-95(15,16)17/h27-28,39-42,47-50,65-66,83-84H,25-26,29-38H2,1-24H3,(H,61,77)(H,62,78)/t39-,40-,41+,42+,47+,48+,49-,50-/m1/s1.

What are the key properties of N-[(3R,7S,16S,17S,23R,27S,36S,37S)-17,37-bis[[tert-butyl(dimethyl)silyl]oxy]-7,27-bis(2-hydroxypropan-2-yl)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decazatricyclo[34.4.0.016,21]tetraconta-19,39-dien-3-yl]-2-trimethylsilylethanesulfonamide?

N-[(3R,7S,16S,17S,23R,27S,36S,37S)-17,37-bis[[tert-butyl(dimethyl)silyl]oxy]-7,27-bis(2-hydroxypropan-2-yl)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decazatricyclo[34.4.0.016,21]tetraconta-19,39-dien-3-yl]-2-trimethylsilylethanesulfonamide has a molecular weight of 1498.10 g/mol, XLogP of 0.64, 16 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,7S,16S,17S,23R,27S,36S,37S)-17,37-bis[[tert-butyl(dimethyl)silyl]oxy]-7,27-bis(2-hydroxypropan-2-yl)-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-23-(2-trimethylsilylethylsulfonylamino)-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decazatricyclo[34.4.0.016,21]tetraconta-19,39-dien-3-yl]-2-trimethylsilylethanesulfonamide is sourced from PubChem (CID 11073302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).