tert-butyl N-[(3S,4S)-4-methyl-2-oxohexan-3-yl]carbamate;deuterioiodanuidylmethane;[(6S,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-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

C90H147F5IN2O17- — CID 161305815

About tert-butyl N-[(3S,4S)-4-methyl-2-oxohexan-3-yl]carbamate;deuterioiodanuidylmethane;[(6S,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-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)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-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 161305815) has the molecular formula C90H147F5IN2O17- and a molecular weight of 1752.06 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)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-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)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-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: 161305815
• Molecular Formula: C90H147F5IN2O17-
• Molecular Weight: 1752.06 g/mol
• Exact Mass: 1750.97
• IUPAC Name: tert-butyl N-[(3S,4S)-4-methyl-2-oxohexan-3-yl]carbamate;deuterioiodanuidylmethane;[(6S,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-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](O)[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/C41H69NO8.C30H50O5.C12H23NO3.C6HF5O.CH4I/c1-13-23(2)29(42-33(46)50-34(3,4)5)32(45)48-27-15-17-41-22-40(41)19-18-37(10)31(39(12)16-14-28(49-39)36(8,9)47)25(44)21-38(37,11)26(40)20-24(43)30(41)35(27,6)7;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/h23-31,43-44,47H,13-22H2,1-12H3,(H,42,46);17-23,31-34H,8-16H2,1-7H3;8,10H,7H2,1-6H3,(H,13,15);12H;2H,1H3/q;;;;-1/t23?,24-,25-,26?,27-,28-,29-,30-,31-,37+,38-,39+,40?,41?;17-,18-,19?,20-,21-,22-,23-,26+,27-,28+,29?,30?;8-,10-;;/m000../s1/i;;;;2D
• InChIKey: OGGVONJIUALGQM-KJLVTYAUSA-N
• XLogP: 12.87
• TPSA: 300.33 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1752.06
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

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)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-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)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-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 161305815) is tert-butyl N-[(3S,4S)-4-methyl-2-oxohexan-3-yl]carbamate;deuterioiodanuidylmethane;[(6S,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-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)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-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)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-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](O)[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)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-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 OGGVONJIUALGQM-KJLVTYAUSA-N. The full InChI is InChI=1S/C41H69NO8.C30H50O5.C12H23NO3.C6HF5O.CH4I/c1-13-23(2)29(42-33(46)50-34(3,4)5)32(45)48-27-15-17-41-22-40(41)19-18-37(10)31(39(12)16-14-28(49-39)36(8,9)47)25(44)21-38(37,11)26(40)20-24(43)30(41)35(27,6)7;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/h23-31,43-44,47H,13-22H2,1-12H3,(H,42,46);17-23,31-34H,8-16H2,1-7H3;8,10H,7H2,1-6H3,(H,13,15);12H;2H,1H3/q;;;;-1/t23?,24-,25-,26?,27-,28-,29-,30-,31-,37+,38-,39+,40?,41?;17-,18-,19?,20-,21-,22-,23-,26+,27-,28+,29?,30?;8-,10-;;/m000../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)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-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)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-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 1752.06 g/mol, XLogP of 12.87, 13 rotatable bonds, 10 hydrogen bond donors, and 17 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)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-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 161305815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).