[(1R,3S,6S,8S,12R,13R,15S,16R,17R)-15-[(2S,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate

C37H56O12 — CID 162908291

About [(1R,3S,6S,8S,12R,13R,15S,16R,17R)-15-[(2S,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate

[(1R,3S,6S,8S,12R,13R,15S,16R,17R)-15-[(2S,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate (PubChem CID 162908291) has the molecular formula C37H56O12 and a molecular weight of 692.84 g/mol. Its IUPAC name is [(1R,3S,6S,8S,12R,13R,15S,16R,17R)-15-[(2S,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate.

Molecular Properties

• Compound Name: [(1R,3S,6S,8S,12R,13R,15S,16R,17R)-15-[(2S,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate
• PubChem CID: 162908291
• Molecular Formula: C37H56O12
• Molecular Weight: 692.84 g/mol
• Exact Mass: 692.38
• IUPAC Name: [(1R,3S,6S,8S,12R,13R,15S,16R,17R)-15-[(2S,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate
• SMILES: CC(=O)O[C@@H]1C[C@]23C[C@]24CC[C@H](O[C@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@H]4CC=C3[C@@]2(C)[C@@H](O)C(=O)[C@@H]([C@@H](C)CC(=O)[C@H](O)C(C)(C)O)[C@@]12C
• InChI: InChI=1S/C37H56O12/c1-17(13-19(39)29(44)33(5,6)46)25-27(42)30(45)34(7)22-10-9-21-32(3,4)23(49-31-28(43)26(41)20(40)15-47-31)11-12-36(21)16-37(22,36)14-24(35(25,34)8)48-18(2)38/h10,17,20-21,23-26,28-31,40-41,43-46H,9,11-16H2,1-8H3/t17-,20-,21+,23-,24+,25+,26-,28-,29-,30-,31+,34-,35+,36-,37+/m0/s1
• InChIKey: NFOOVHOBJKNSCB-SKTAGSMKSA-N
• XLogP: 1.59
• TPSA: 200.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.84
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,6S,8S,12R,13R,15S,16R,17R)-15-[(2S,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate?

The IUPAC name of [(1R,3S,6S,8S,12R,13R,15S,16R,17R)-15-[(2S,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate (CID 162908291) is [(1R,3S,6S,8S,12R,13R,15S,16R,17R)-15-[(2S,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate.

What is the SMILES notation for [(1R,3S,6S,8S,12R,13R,15S,16R,17R)-15-[(2S,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate?

The canonical SMILES for [(1R,3S,6S,8S,12R,13R,15S,16R,17R)-15-[(2S,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate is CC(=O)O[C@@H]1C[C@]23C[C@]24CC[C@H](O[C@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C(C)(C)[C@H]4CC=C3[C@@]2(C)[C@@H](O)C(=O)[C@@H]([C@@H](C)CC(=O)[C@H](O)C(C)(C)O)[C@@]12C.

What is the InChIKey of [(1R,3S,6S,8S,12R,13R,15S,16R,17R)-15-[(2S,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate?

The InChIKey is NFOOVHOBJKNSCB-SKTAGSMKSA-N. The full InChI is InChI=1S/C37H56O12/c1-17(13-19(39)29(44)33(5,6)46)25-27(42)30(45)34(7)22-10-9-21-32(3,4)23(49-31-28(43)26(41)20(40)15-47-31)11-12-36(21)16-37(22,36)14-24(35(25,34)8)48-18(2)38/h10,17,20-21,23-26,28-31,40-41,43-46H,9,11-16H2,1-8H3/t17-,20-,21+,23-,24+,25+,26-,28-,29-,30-,31+,34-,35+,36-,37+/m0/s1.

What are the key properties of [(1R,3S,6S,8S,12R,13R,15S,16R,17R)-15-[(2S,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate?

[(1R,3S,6S,8S,12R,13R,15S,16R,17R)-15-[(2S,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate has a molecular weight of 692.84 g/mol, XLogP of 1.59, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,6S,8S,12R,13R,15S,16R,17R)-15-[(2S,5R)-5,6-dihydroxy-6-methyl-4-oxoheptan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxo-6-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-17-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate is sourced from PubChem (CID 162908291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).