[(1S,5S,7S,10R,12S,14R,15R,16R,17R,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacos-2-en-14-yl] acetate

C37H56O11 — CID 162976029

About [(1S,5S,7S,10R,12S,14R,15R,16R,17R,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacos-2-en-14-yl] acetate

[(1S,5S,7S,10R,12S,14R,15R,16R,17R,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacos-2-en-14-yl] acetate (PubChem CID 162976029) has the molecular formula C37H56O11 and a molecular weight of 676.84 g/mol. Its IUPAC name is [(1S,5S,7S,10R,12S,14R,15R,16R,17R,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacos-2-en-14-yl] acetate.

Molecular Properties

• Compound Name: [(1S,5S,7S,10R,12S,14R,15R,16R,17R,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacos-2-en-14-yl] acetate
• PubChem CID: 162976029
• Molecular Formula: C37H56O11
• Molecular Weight: 676.84 g/mol
• Exact Mass: 676.38
• IUPAC Name: [(1S,5S,7S,10R,12S,14R,15R,16R,17R,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacos-2-en-14-yl] 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[C@@H]3O[C@@]4(O)[C@H](OC(C)(C)[C@H]4O)[C@H](C)[C@@H]3[C@@]12C
• InChI: InChI=1S/C37H56O11/c1-17-25-20(47-37(43)28(17)48-32(5,6)30(37)42)13-33(7)22-10-9-21-31(3,4)23(46-29-27(41)26(40)19(39)15-44-29)11-12-35(21)16-36(22,35)14-24(34(25,33)8)45-18(2)38/h10,17,19-21,23-30,39-43H,9,11-16H2,1-8H3/t17-,19-,20+,21-,23+,24-,25+,26+,27-,28-,29+,30-,33+,34-,35-,36+,37+/m1/s1
• InChIKey: IHMRHYCBRKQAFU-UBHXRAKVSA-N
• XLogP: 2.58
• TPSA: 164.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.84
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,7S,10R,12S,14R,15R,16R,17R,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacos-2-en-14-yl] acetate?

The IUPAC name of [(1S,5S,7S,10R,12S,14R,15R,16R,17R,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacos-2-en-14-yl] acetate (CID 162976029) is [(1S,5S,7S,10R,12S,14R,15R,16R,17R,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacos-2-en-14-yl] acetate.

What is the SMILES notation for [(1S,5S,7S,10R,12S,14R,15R,16R,17R,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacos-2-en-14-yl] acetate?

The canonical SMILES for [(1S,5S,7S,10R,12S,14R,15R,16R,17R,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacos-2-en-14-yl] 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[C@@H]3O[C@@]4(O)[C@H](OC(C)(C)[C@H]4O)[C@H](C)[C@@H]3[C@@]12C.

What is the InChIKey of [(1S,5S,7S,10R,12S,14R,15R,16R,17R,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacos-2-en-14-yl] acetate?

The InChIKey is IHMRHYCBRKQAFU-UBHXRAKVSA-N. The full InChI is InChI=1S/C37H56O11/c1-17-25-20(47-37(43)28(17)48-32(5,6)30(37)42)13-33(7)22-10-9-21-31(3,4)23(46-29-27(41)26(40)19(39)15-44-29)11-12-35(21)16-36(22,35)14-24(34(25,33)8)45-18(2)38/h10,17,19-21,23-30,39-43H,9,11-16H2,1-8H3/t17-,19-,20+,21-,23+,24-,25+,26+,27-,28-,29+,30-,33+,34-,35-,36+,37+/m1/s1.

What are the key properties of [(1S,5S,7S,10R,12S,14R,15R,16R,17R,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacos-2-en-14-yl] acetate?

[(1S,5S,7S,10R,12S,14R,15R,16R,17R,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacos-2-en-14-yl] acetate has a molecular weight of 676.84 g/mol, XLogP of 2.58, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S,7S,10R,12S,14R,15R,16R,17R,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-7-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacos-2-en-14-yl] acetate is sourced from PubChem (CID 162976029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).