[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9,11-dihydroxy-15-iodo-10,14,17,17-tetramethyl-1-nitroso-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C31H38INO10 — CID 129295407

About [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9,11-dihydroxy-15-iodo-10,14,17,17-tetramethyl-1-nitroso-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9,11-dihydroxy-15-iodo-10,14,17,17-tetramethyl-1-nitroso-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 129295407) has the molecular formula C31H38INO10 and a molecular weight of 711.55 g/mol. Its IUPAC name is [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9,11-dihydroxy-15-iodo-10,14,17,17-tetramethyl-1-nitroso-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9,11-dihydroxy-15-iodo-10,14,17,17-tetramethyl-1-nitroso-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• PubChem CID: 129295407
• Molecular Formula: C31H38INO10
• Molecular Weight: 711.55 g/mol
• Exact Mass: 711.15
• IUPAC Name: [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9,11-dihydroxy-15-iodo-10,14,17,17-tetramethyl-1-nitroso-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• SMILES: CC(=O)O[C@@H]1C2=C(C)[C@@H](I)C[C@@](N=O)(C(OC(=O)c3ccccc3)C3[C@](C)(C1O)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O)C2(C)C
• InChI: InChI=1S/C31H38INO10/c1-15-19(32)13-31(33-39)26(42-27(38)18-10-8-7-9-11-18)24-29(6,20(36)12-21-30(24,14-40-21)43-17(3)35)25(37)23(41-16(2)34)22(15)28(31,4)5/h7-11,19-21,23-26,36-37H,12-14H2,1-6H3/t19-,20-,21+,23+,24?,25?,26?,29+,30-,31+/m0/s1
• InChIKey: NJNGNUHDDXPHMS-ZGTARXJTSA-N
• XLogP: 3.66
• TPSA: 158.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.55
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9,11-dihydroxy-15-iodo-10,14,17,17-tetramethyl-1-nitroso-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The IUPAC name of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9,11-dihydroxy-15-iodo-10,14,17,17-tetramethyl-1-nitroso-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 129295407) is [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9,11-dihydroxy-15-iodo-10,14,17,17-tetramethyl-1-nitroso-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

What is the SMILES notation for [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9,11-dihydroxy-15-iodo-10,14,17,17-tetramethyl-1-nitroso-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The canonical SMILES for [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9,11-dihydroxy-15-iodo-10,14,17,17-tetramethyl-1-nitroso-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@@H]1C2=C(C)[C@@H](I)C[C@@](N=O)(C(OC(=O)c3ccccc3)C3[C@](C)(C1O)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O)C2(C)C.

What is the InChIKey of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9,11-dihydroxy-15-iodo-10,14,17,17-tetramethyl-1-nitroso-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

The InChIKey is NJNGNUHDDXPHMS-ZGTARXJTSA-N. The full InChI is InChI=1S/C31H38INO10/c1-15-19(32)13-31(33-39)26(42-27(38)18-10-8-7-9-11-18)24-29(6,20(36)12-21-30(24,14-40-21)43-17(3)35)25(37)23(41-16(2)34)22(15)28(31,4)5/h7-11,19-21,23-26,36-37H,12-14H2,1-6H3/t19-,20-,21+,23+,24?,25?,26?,29+,30-,31+/m0/s1.

What are the key properties of [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9,11-dihydroxy-15-iodo-10,14,17,17-tetramethyl-1-nitroso-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?

[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9,11-dihydroxy-15-iodo-10,14,17,17-tetramethyl-1-nitroso-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 711.55 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9,11-dihydroxy-15-iodo-10,14,17,17-tetramethyl-1-nitroso-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 129295407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).