[(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-6-(formyloxymethyl)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-6-(formyloxymethyl)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

C70H110O15 — CID 162232717

About [(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-6-(formyloxymethyl)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-6-(formyloxymethyl)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate

[(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-6-(formyloxymethyl)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-6-(formyloxymethyl)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (PubChem CID 162232717) has the molecular formula C70H110O15 and a molecular weight of 1191.63 g/mol. Its IUPAC name is [(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-6-(formyloxymethyl)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-6-(formyloxymethyl)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.

Molecular Properties

• Compound Name: [(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-6-(formyloxymethyl)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-6-(formyloxymethyl)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• PubChem CID: 162232717
• Molecular Formula: C70H110O15
• Molecular Weight: 1191.63 g/mol
• Exact Mass: 1190.78
• IUPAC Name: [(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-6-(formyloxymethyl)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-6-(formyloxymethyl)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
• SMILES: CC(=O)O[C@H]1C[C@@H]2[C@]3(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](COC=O)C(C)(C)[C@H]12.CC(=O)O[C@H]1C[C@@]2(C)[C@@H]3C[C@H](OC(C)=O)[C@H]4C(C)(C)[C@@H](COC=O)CC[C@@]45C[C@@]35CC[C@]2(C)[C@H]1[C@@]1(C)CC[C@@H](C(C)(C)O)O1
• InChI: InChI=1S/C36H56O8.C34H54O7/c1-21(38)42-24-16-26-33(8)17-25(43-22(2)39)29(34(9)12-11-27(44-34)31(5,6)40)32(33,7)14-15-35(26)19-36(35)13-10-23(18-41-20-37)30(3,4)28(24)36;1-20(36)40-23-15-24-31(7)16-22(37)26(32(8)11-10-25(41-32)29(4,5)38)30(31,6)13-14-33(24)18-34(33)12-9-21(17-39-19-35)28(2,3)27(23)34/h20,23-29,40H,10-19H2,1-9H3;19,21-27,37-38H,9-18H2,1-8H3/t23-,24+,25+,26+,27+,28+,29+,32-,33+,34-,35+,36-;21-,22+,23+,24+,25+,26+,27+,30-,31+,32-,33+,34-/m11/s1
• InChIKey: ZVQMFZXNRIJUEJ-YPUREKLSSA-N
• XLogP: 11.44
• TPSA: 210.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.63
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-6-(formyloxymethyl)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-6-(formyloxymethyl)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

The IUPAC name of [(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-6-(formyloxymethyl)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-6-(formyloxymethyl)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate (CID 162232717) is [(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-6-(formyloxymethyl)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-6-(formyloxymethyl)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate.

What is the SMILES notation for [(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-6-(formyloxymethyl)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-6-(formyloxymethyl)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

The canonical SMILES for [(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-6-(formyloxymethyl)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-6-(formyloxymethyl)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is CC(=O)O[C@H]1C[C@@H]2[C@]3(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](COC=O)C(C)(C)[C@H]12.CC(=O)O[C@H]1C[C@@]2(C)[C@@H]3C[C@H](OC(C)=O)[C@H]4C(C)(C)[C@@H](COC=O)CC[C@@]45C[C@@]35CC[C@]2(C)[C@H]1[C@@]1(C)CC[C@@H](C(C)(C)O)O1.

What is the InChIKey of [(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-6-(formyloxymethyl)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-6-(formyloxymethyl)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

The InChIKey is ZVQMFZXNRIJUEJ-YPUREKLSSA-N. The full InChI is InChI=1S/C36H56O8.C34H54O7/c1-21(38)42-24-16-26-33(8)17-25(43-22(2)39)29(34(9)12-11-27(44-34)31(5,6)40)32(33,7)14-15-35(26)19-36(35)13-10-23(18-41-20-37)30(3,4)28(24)36;1-20(36)40-23-15-24-31(7)16-22(37)26(32(8)11-10-25(41-32)29(4,5)38)30(31,6)13-14-33(24)18-34(33)12-9-21(17-39-19-35)28(2,3)27(23)34/h20,23-29,40H,10-19H2,1-9H3;19,21-27,37-38H,9-18H2,1-8H3/t23-,24+,25+,26+,27+,28+,29+,32-,33+,34-,35+,36-;21-,22+,23+,24+,25+,26+,27+,30-,31+,32-,33+,34-/m11/s1.

What are the key properties of [(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-6-(formyloxymethyl)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-6-(formyloxymethyl)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate?

[(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-6-(formyloxymethyl)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-6-(formyloxymethyl)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate has a molecular weight of 1191.63 g/mol, XLogP of 11.44, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-14-acetyloxy-6-(formyloxymethyl)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate;[(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-6-(formyloxymethyl)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate is sourced from PubChem (CID 162232717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).