[(6S,8R,9S,12S,14S,15R,16R)-9-[(2R)-2-(chloroamino)-3-methylbutanoyl]oxy-14-hydroxy-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] (2R)-2-(chloroamino)-3-methylbutanoate

C40H66Cl2N2O7 — CID 89012830

About [(6S,8R,9S,12S,14S,15R,16R)-9-[(2R)-2-(chloroamino)-3-methylbutanoyl]oxy-14-hydroxy-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] (2R)-2-(chloroamino)-3-methylbutanoate

[(6S,8R,9S,12S,14S,15R,16R)-9-[(2R)-2-(chloroamino)-3-methylbutanoyl]oxy-14-hydroxy-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] (2R)-2-(chloroamino)-3-methylbutanoate (PubChem CID 89012830) has the molecular formula C40H66Cl2N2O7 and a molecular weight of 757.88 g/mol. Its IUPAC name is [(6S,8R,9S,12S,14S,15R,16R)-9-[(2R)-2-(chloroamino)-3-methylbutanoyl]oxy-14-hydroxy-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] (2R)-2-(chloroamino)-3-methylbutanoate.

Molecular Properties

• Compound Name: [(6S,8R,9S,12S,14S,15R,16R)-9-[(2R)-2-(chloroamino)-3-methylbutanoyl]oxy-14-hydroxy-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] (2R)-2-(chloroamino)-3-methylbutanoate
• PubChem CID: 89012830
• Molecular Formula: C40H66Cl2N2O7
• Molecular Weight: 757.88 g/mol
• Exact Mass: 756.42
• IUPAC Name: [(6S,8R,9S,12S,14S,15R,16R)-9-[(2R)-2-(chloroamino)-3-methylbutanoyl]oxy-14-hydroxy-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] (2R)-2-(chloroamino)-3-methylbutanoate
• SMILES: CC(C)[C@@H](NCl)C(=O)O[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)CC32CC[C@H](OC(=O)[C@H](NCl)C(C)C)C(C)(C)[C@H]12
• InChI: InChI=1S/C40H66Cl2N2O7/c1-21(2)28(43-41)32(46)49-24-18-25-37(10)19-23(45)30(38(11)14-12-27(51-38)35(7,8)48)36(37,9)16-17-39(25)20-40(39)15-13-26(34(5,6)31(24)40)50-33(47)29(44-42)22(3)4/h21-31,43-45,48H,12-20H2,1-11H3/t23-,24-,25?,26-,27-,28+,29+,30-,31-,36+,37-,38+,39?,40?/m0/s1
• InChIKey: YMNZRTWQANOYQL-PNYQCCDUSA-N
• XLogP: 7.07
• TPSA: 126.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.88
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6S,8R,9S,12S,14S,15R,16R)-9-[(2R)-2-(chloroamino)-3-methylbutanoyl]oxy-14-hydroxy-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] (2R)-2-(chloroamino)-3-methylbutanoate?

The IUPAC name of [(6S,8R,9S,12S,14S,15R,16R)-9-[(2R)-2-(chloroamino)-3-methylbutanoyl]oxy-14-hydroxy-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] (2R)-2-(chloroamino)-3-methylbutanoate (CID 89012830) is [(6S,8R,9S,12S,14S,15R,16R)-9-[(2R)-2-(chloroamino)-3-methylbutanoyl]oxy-14-hydroxy-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] (2R)-2-(chloroamino)-3-methylbutanoate.

What is the SMILES notation for [(6S,8R,9S,12S,14S,15R,16R)-9-[(2R)-2-(chloroamino)-3-methylbutanoyl]oxy-14-hydroxy-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] (2R)-2-(chloroamino)-3-methylbutanoate?

The canonical SMILES for [(6S,8R,9S,12S,14S,15R,16R)-9-[(2R)-2-(chloroamino)-3-methylbutanoyl]oxy-14-hydroxy-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] (2R)-2-(chloroamino)-3-methylbutanoate is CC(C)[C@@H](NCl)C(=O)O[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)CC32CC[C@H](OC(=O)[C@H](NCl)C(C)C)C(C)(C)[C@H]12.

What is the InChIKey of [(6S,8R,9S,12S,14S,15R,16R)-9-[(2R)-2-(chloroamino)-3-methylbutanoyl]oxy-14-hydroxy-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] (2R)-2-(chloroamino)-3-methylbutanoate?

The InChIKey is YMNZRTWQANOYQL-PNYQCCDUSA-N. The full InChI is InChI=1S/C40H66Cl2N2O7/c1-21(2)28(43-41)32(46)49-24-18-25-37(10)19-23(45)30(38(11)14-12-27(51-38)35(7,8)48)36(37,9)16-17-39(25)20-40(39)15-13-26(34(5,6)31(24)40)50-33(47)29(44-42)22(3)4/h21-31,43-45,48H,12-20H2,1-11H3/t23-,24-,25?,26-,27-,28+,29+,30-,31-,36+,37-,38+,39?,40?/m0/s1.

What are the key properties of [(6S,8R,9S,12S,14S,15R,16R)-9-[(2R)-2-(chloroamino)-3-methylbutanoyl]oxy-14-hydroxy-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] (2R)-2-(chloroamino)-3-methylbutanoate?

[(6S,8R,9S,12S,14S,15R,16R)-9-[(2R)-2-(chloroamino)-3-methylbutanoyl]oxy-14-hydroxy-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] (2R)-2-(chloroamino)-3-methylbutanoate has a molecular weight of 757.88 g/mol, XLogP of 7.07, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,8R,9S,12S,14S,15R,16R)-9-[(2R)-2-(chloroamino)-3-methylbutanoyl]oxy-14-hydroxy-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] (2R)-2-(chloroamino)-3-methylbutanoate is sourced from PubChem (CID 89012830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).