(1R,2S,3S,5S,6S,7S,10S,11R)-6-(3-hydroxyprop-1-ynyl)-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-ene-6,14,16-triol

C23H32O4 — CID 163199117

About (1R,2S,3S,5S,6S,7S,10S,11R)-6-(3-hydroxyprop-1-ynyl)-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-ene-6,14,16-triol

(1R,2S,3S,5S,6S,7S,10S,11R)-6-(3-hydroxyprop-1-ynyl)-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-ene-6,14,16-triol (PubChem CID 163199117) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is (1R,2S,3S,5S,6S,7S,10S,11R)-6-(3-hydroxyprop-1-ynyl)-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-ene-6,14,16-triol.

Molecular Properties

• Compound Name: (1R,2S,3S,5S,6S,7S,10S,11R)-6-(3-hydroxyprop-1-ynyl)-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-ene-6,14,16-triol
• PubChem CID: 163199117
• Molecular Formula: C23H32O4
• Molecular Weight: 372.51 g/mol
• Exact Mass: 372.23
• IUPAC Name: (1R,2S,3S,5S,6S,7S,10S,11R)-6-(3-hydroxyprop-1-ynyl)-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-ene-6,14,16-triol
• SMILES: C[C@]12CC[C@H]3[C@@H](C=CC4(O)CC(O)CC[C@]34C)[C@@H]1[C@@H]1C[C@@H]1[C@@]2(O)C#CCO
• InChI: InChI=1S/C23H32O4/c1-20-8-4-14(25)13-22(20,26)10-5-15-17(20)6-9-21(2)19(15)16-12-18(16)23(21,27)7-3-11-24/h5,10,14-19,24-27H,4,6,8-9,11-13H2,1-2H3/t14?,15-,16-,17+,18+,19-,20-,21+,22?,23+/m1/s1
• InChIKey: XOJNHZIWRNMDER-ZFUREELFSA-N
• XLogP: 1.86
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.51
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5S,6S,7S,10S,11R)-6-(3-hydroxyprop-1-ynyl)-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-ene-6,14,16-triol?

The IUPAC name of (1R,2S,3S,5S,6S,7S,10S,11R)-6-(3-hydroxyprop-1-ynyl)-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-ene-6,14,16-triol (CID 163199117) is (1R,2S,3S,5S,6S,7S,10S,11R)-6-(3-hydroxyprop-1-ynyl)-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-ene-6,14,16-triol.

What is the SMILES notation for (1R,2S,3S,5S,6S,7S,10S,11R)-6-(3-hydroxyprop-1-ynyl)-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-ene-6,14,16-triol?

The canonical SMILES for (1R,2S,3S,5S,6S,7S,10S,11R)-6-(3-hydroxyprop-1-ynyl)-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-ene-6,14,16-triol is C[C@]12CC[C@H]3[C@@H](C=CC4(O)CC(O)CC[C@]34C)[C@@H]1[C@@H]1C[C@@H]1[C@@]2(O)C#CCO.

What is the InChIKey of (1R,2S,3S,5S,6S,7S,10S,11R)-6-(3-hydroxyprop-1-ynyl)-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-ene-6,14,16-triol?

The InChIKey is XOJNHZIWRNMDER-ZFUREELFSA-N. The full InChI is InChI=1S/C23H32O4/c1-20-8-4-14(25)13-22(20,26)10-5-15-17(20)6-9-21(2)19(15)16-12-18(16)23(21,27)7-3-11-24/h5,10,14-19,24-27H,4,6,8-9,11-13H2,1-2H3/t14?,15-,16-,17+,18+,19-,20-,21+,22?,23+/m1/s1.

What are the key properties of (1R,2S,3S,5S,6S,7S,10S,11R)-6-(3-hydroxyprop-1-ynyl)-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-ene-6,14,16-triol?

(1R,2S,3S,5S,6S,7S,10S,11R)-6-(3-hydroxyprop-1-ynyl)-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-ene-6,14,16-triol has a molecular weight of 372.51 g/mol, XLogP of 1.86, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,5S,6S,7S,10S,11R)-6-(3-hydroxyprop-1-ynyl)-7,11-dimethylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-17-ene-6,14,16-triol is sourced from PubChem (CID 163199117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).