[(3R,6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methoxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[amino(methyl)-λ3-iodanyl]-3-methylbutanoate

C37H64INO6 — CID 89011835

About [(3R,6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methoxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[amino(methyl)-λ3-iodanyl]-3-methylbutanoate

[(3R,6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methoxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[amino(methyl)-λ3-iodanyl]-3-methylbutanoate (PubChem CID 89011835) has the molecular formula C37H64INO6 and a molecular weight of 745.82 g/mol. Its IUPAC name is [(3R,6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methoxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[amino(methyl)-λ3-iodanyl]-3-methylbutanoate.

Molecular Properties

• Compound Name: [(3R,6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methoxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[amino(methyl)-λ3-iodanyl]-3-methylbutanoate
• PubChem CID: 89011835
• Molecular Formula: C37H64INO6
• Molecular Weight: 745.82 g/mol
• Exact Mass: 745.38
• IUPAC Name: [(3R,6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methoxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[amino(methyl)-λ3-iodanyl]-3-methylbutanoate
• SMILES: CO[C@H]1CC2C3(CC[C@]4(C)[C@@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@H](O)C[C@@]24C)C[C@@]32CC[C@H](OC(=O)[C@H](C(C)C)I(C)N)C(C)(C)[C@H]12
• InChI: InChI=1S/C37H64INO6/c1-21(2)27(38(10)39)30(41)44-25-13-15-37-20-36(37)17-16-33(7)28(35(9)14-12-26(45-35)32(5,6)42)22(40)19-34(33,8)24(36)18-23(43-11)29(37)31(25,3)4/h21-29,40,42H,12-20,39H2,1-11H3/t22-,23-,24?,25-,26-,27-,28-,29-,33+,34-,35+,36?,37+/m0/s1
• InChIKey: DCPNWJZJJJXLJS-HVUMCFCJSA-N
• XLogP: 6.68
• TPSA: 111.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.82
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methoxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[amino(methyl)-λ3-iodanyl]-3-methylbutanoate?

The IUPAC name of [(3R,6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methoxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[amino(methyl)-λ3-iodanyl]-3-methylbutanoate (CID 89011835) is [(3R,6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methoxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[amino(methyl)-λ3-iodanyl]-3-methylbutanoate.

What is the SMILES notation for [(3R,6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methoxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[amino(methyl)-λ3-iodanyl]-3-methylbutanoate?

The canonical SMILES for [(3R,6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methoxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[amino(methyl)-λ3-iodanyl]-3-methylbutanoate is CO[C@H]1CC2C3(CC[C@]4(C)[C@@H]([C@@]5(C)CC[C@@H](C(C)(C)O)O5)[C@@H](O)C[C@@]24C)C[C@@]32CC[C@H](OC(=O)[C@H](C(C)C)I(C)N)C(C)(C)[C@H]12.

What is the InChIKey of [(3R,6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methoxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[amino(methyl)-λ3-iodanyl]-3-methylbutanoate?

The InChIKey is DCPNWJZJJJXLJS-HVUMCFCJSA-N. The full InChI is InChI=1S/C37H64INO6/c1-21(2)27(38(10)39)30(41)44-25-13-15-37-20-36(37)17-16-33(7)28(35(9)14-12-26(45-35)32(5,6)42)22(40)19-34(33,8)24(36)18-23(43-11)29(37)31(25,3)4/h21-29,40,42H,12-20,39H2,1-11H3/t22-,23-,24?,25-,26-,27-,28-,29-,33+,34-,35+,36?,37+/m0/s1.

What are the key properties of [(3R,6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methoxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[amino(methyl)-λ3-iodanyl]-3-methylbutanoate?

[(3R,6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methoxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[amino(methyl)-λ3-iodanyl]-3-methylbutanoate has a molecular weight of 745.82 g/mol, XLogP of 6.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S,8R,9S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9-methoxy-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (2S)-2-[amino(methyl)-λ3-iodanyl]-3-methylbutanoate is sourced from PubChem (CID 89011835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).