tert-butyl N-[(3S,4S)-4-methyl-2-oxohexan-3-yl]carbamate;deuterioiodanuidylmethane;[(6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(6S,8R,9S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol;2,3,4,5,6-pentafluorophenol

C101H166F5IN3O20- — CID 158433899

About tert-butyl N-[(3S,4S)-4-methyl-2-oxohexan-3-yl]carbamate;deuterioiodanuidylmethane;[(6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(6S,8R,9S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol;2,3,4,5,6-pentafluorophenol

tert-butyl N-[(3S,4S)-4-methyl-2-oxohexan-3-yl]carbamate;deuterioiodanuidylmethane;[(6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(6S,8R,9S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol;2,3,4,5,6-pentafluorophenol (PubChem CID 158433899) has the molecular formula C101H166F5IN3O20- and a molecular weight of 1965.34 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-4-methyl-2-oxohexan-3-yl]carbamate;deuterioiodanuidylmethane;[(6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(6S,8R,9S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol;2,3,4,5,6-pentafluorophenol.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,4S)-4-methyl-2-oxohexan-3-yl]carbamate;deuterioiodanuidylmethane;[(6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(6S,8R,9S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol;2,3,4,5,6-pentafluorophenol
• PubChem CID: 158433899
• Molecular Formula: C101H166F5IN3O20-
• Molecular Weight: 1965.34 g/mol
• Exact Mass: 1964.11
• IUPAC Name: tert-butyl N-[(3S,4S)-4-methyl-2-oxohexan-3-yl]carbamate;deuterioiodanuidylmethane;[(6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(6S,8R,9S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol;2,3,4,5,6-pentafluorophenol
• SMILES: CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)C4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CCC56CC46CC[C@]23C)O1.CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CCC23CC24CC[C@]2(C)[C@@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@H](O)C[C@@]2(C)C4C[C@H](OC(=O)C(NC(=O)OC(C)(C)C)[C@H](C)CC)[C@H]3C1(C)C.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(C)=O.Oc1c(F)c(F)c(F)c(F)c1F.[2H][I-]C
• InChI: InChI=1S/C52H88N2O11.C30H50O5.C12H23NO3.C6HF5O.CH4I/c1-18-29(3)36(53-42(58)64-44(5,6)7)40(56)61-32-26-33-49(16)27-31(55)38(50(17)22-20-35(63-50)47(13,14)60)48(49,15)24-25-51(33)28-52(51)23-21-34(46(11,12)39(32)52)62-41(57)37(30(4)19-2)54-43(59)65-45(8,9)10;1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30;1-7-8(2)10(9(3)14)13-11(15)16-12(4,5)6;7-1-2(8)4(10)6(12)5(11)3(1)9;1-2/h29-39,55,60H,18-28H2,1-17H3,(H,53,58)(H,54,59);17-23,31-34H,8-16H2,1-7H3;8,10H,7H2,1-6H3,(H,13,15);12H;2H,1H3/q;;;;-1/t29-,30?,31+,32+,33?,34+,35+,36?,37+,38+,39+,48-,49+,50-,51?,52?;17-,18-,19?,20-,21-,22-,23-,26+,27-,28+,29?,30?;8-,10-;;/m100../s1/i;;;;2D
• InChIKey: QMOWDHKIQCGBPC-DIAMWOFXSA-N
• XLogP: 15.36
• TPSA: 344.73 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1965.34
LogP ≤ 5	15.36
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-4-methyl-2-oxohexan-3-yl]carbamate;deuterioiodanuidylmethane;[(6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(6S,8R,9S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol;2,3,4,5,6-pentafluorophenol?

The IUPAC name of tert-butyl N-[(3S,4S)-4-methyl-2-oxohexan-3-yl]carbamate;deuterioiodanuidylmethane;[(6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(6S,8R,9S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol;2,3,4,5,6-pentafluorophenol (CID 158433899) is tert-butyl N-[(3S,4S)-4-methyl-2-oxohexan-3-yl]carbamate;deuterioiodanuidylmethane;[(6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(6S,8R,9S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol;2,3,4,5,6-pentafluorophenol.

What is the SMILES notation for tert-butyl N-[(3S,4S)-4-methyl-2-oxohexan-3-yl]carbamate;deuterioiodanuidylmethane;[(6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(6S,8R,9S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol;2,3,4,5,6-pentafluorophenol?

The canonical SMILES for tert-butyl N-[(3S,4S)-4-methyl-2-oxohexan-3-yl]carbamate;deuterioiodanuidylmethane;[(6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(6S,8R,9S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol;2,3,4,5,6-pentafluorophenol is CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)C4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CCC56CC46CC[C@]23C)O1.CCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@H]1CCC23CC24CC[C@]2(C)[C@@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@H](O)C[C@@]2(C)C4C[C@H](OC(=O)C(NC(=O)OC(C)(C)C)[C@H](C)CC)[C@H]3C1(C)C.CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(C)=O.Oc1c(F)c(F)c(F)c(F)c1F.[2H][I-]C.

What is the InChIKey of tert-butyl N-[(3S,4S)-4-methyl-2-oxohexan-3-yl]carbamate;deuterioiodanuidylmethane;[(6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(6S,8R,9S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol;2,3,4,5,6-pentafluorophenol?

The InChIKey is QMOWDHKIQCGBPC-DIAMWOFXSA-N. The full InChI is InChI=1S/C52H88N2O11.C30H50O5.C12H23NO3.C6HF5O.CH4I/c1-18-29(3)36(53-42(58)64-44(5,6)7)40(56)61-32-26-33-49(16)27-31(55)38(50(17)22-20-35(63-50)47(13,14)60)48(49,15)24-25-51(33)28-52(51)23-21-34(46(11,12)39(32)52)62-41(57)37(30(4)19-2)54-43(59)65-45(8,9)10;1-24(2)20(33)8-11-30-16-29(30)13-12-26(5)23(28(7)10-9-21(35-28)25(3,4)34)18(32)15-27(26,6)19(29)14-17(31)22(24)30;1-7-8(2)10(9(3)14)13-11(15)16-12(4,5)6;7-1-2(8)4(10)6(12)5(11)3(1)9;1-2/h29-39,55,60H,18-28H2,1-17H3,(H,53,58)(H,54,59);17-23,31-34H,8-16H2,1-7H3;8,10H,7H2,1-6H3,(H,13,15);12H;2H,1H3/q;;;;-1/t29-,30?,31+,32+,33?,34+,35+,36?,37+,38+,39+,48-,49+,50-,51?,52?;17-,18-,19?,20-,21-,22-,23-,26+,27-,28+,29?,30?;8-,10-;;/m100../s1/i;;;;2D.

What are the key properties of tert-butyl N-[(3S,4S)-4-methyl-2-oxohexan-3-yl]carbamate;deuterioiodanuidylmethane;[(6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(6S,8R,9S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol;2,3,4,5,6-pentafluorophenol?

tert-butyl N-[(3S,4S)-4-methyl-2-oxohexan-3-yl]carbamate;deuterioiodanuidylmethane;[(6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(6S,8R,9S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol;2,3,4,5,6-pentafluorophenol has a molecular weight of 1965.34 g/mol, XLogP of 15.36, 18 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,4S)-4-methyl-2-oxohexan-3-yl]carbamate;deuterioiodanuidylmethane;[(6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;(6S,8R,9S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol;2,3,4,5,6-pentafluorophenol is sourced from PubChem (CID 158433899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).