(1R,4S,5S,7S,10R,14R)-15-[(2S)-2-hydroxyoctan-2-yl]-10-methyltetracyclo[12.3.1.02,11.05,10]octadecane-4,7-diol

C27H48O3 — CID 163910147

About (1R,4S,5S,7S,10R,14R)-15-[(2S)-2-hydroxyoctan-2-yl]-10-methyltetracyclo[12.3.1.02,11.05,10]octadecane-4,7-diol

(1R,4S,5S,7S,10R,14R)-15-[(2S)-2-hydroxyoctan-2-yl]-10-methyltetracyclo[12.3.1.02,11.05,10]octadecane-4,7-diol (PubChem CID 163910147) has the molecular formula C27H48O3 and a molecular weight of 420.68 g/mol. Its IUPAC name is (1R,4S,5S,7S,10R,14R)-15-[(2S)-2-hydroxyoctan-2-yl]-10-methyltetracyclo[12.3.1.02,11.05,10]octadecane-4,7-diol.

Molecular Properties

• Compound Name: (1R,4S,5S,7S,10R,14R)-15-[(2S)-2-hydroxyoctan-2-yl]-10-methyltetracyclo[12.3.1.02,11.05,10]octadecane-4,7-diol
• PubChem CID: 163910147
• Molecular Formula: C27H48O3
• Molecular Weight: 420.68 g/mol
• Exact Mass: 420.36
• IUPAC Name: (1R,4S,5S,7S,10R,14R)-15-[(2S)-2-hydroxyoctan-2-yl]-10-methyltetracyclo[12.3.1.02,11.05,10]octadecane-4,7-diol
• SMILES: CCCCCC[C@](C)(O)C1CC[C@@H]2C[C@H]1CCC1C2C[C@H](O)[C@H]2C[C@@H](O)CC[C@]12C
• InChI: InChI=1S/C27H48O3/c1-4-5-6-7-13-27(3,30)22-10-8-18-15-19(22)9-11-23-21(18)17-25(29)24-16-20(28)12-14-26(23,24)2/h18-25,28-30H,4-17H2,1-3H3/t18-,19-,20+,21?,22?,23?,24-,25+,26-,27+/m1/s1
• InChIKey: QRIQMVZCPYOURG-XNKIORASSA-N
• XLogP: 5.70
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.68
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,7S,10R,14R)-15-[(2S)-2-hydroxyoctan-2-yl]-10-methyltetracyclo[12.3.1.02,11.05,10]octadecane-4,7-diol?

The IUPAC name of (1R,4S,5S,7S,10R,14R)-15-[(2S)-2-hydroxyoctan-2-yl]-10-methyltetracyclo[12.3.1.02,11.05,10]octadecane-4,7-diol (CID 163910147) is (1R,4S,5S,7S,10R,14R)-15-[(2S)-2-hydroxyoctan-2-yl]-10-methyltetracyclo[12.3.1.02,11.05,10]octadecane-4,7-diol.

What is the SMILES notation for (1R,4S,5S,7S,10R,14R)-15-[(2S)-2-hydroxyoctan-2-yl]-10-methyltetracyclo[12.3.1.02,11.05,10]octadecane-4,7-diol?

The canonical SMILES for (1R,4S,5S,7S,10R,14R)-15-[(2S)-2-hydroxyoctan-2-yl]-10-methyltetracyclo[12.3.1.02,11.05,10]octadecane-4,7-diol is CCCCCC[C@](C)(O)C1CC[C@@H]2C[C@H]1CCC1C2C[C@H](O)[C@H]2C[C@@H](O)CC[C@]12C.

What is the InChIKey of (1R,4S,5S,7S,10R,14R)-15-[(2S)-2-hydroxyoctan-2-yl]-10-methyltetracyclo[12.3.1.02,11.05,10]octadecane-4,7-diol?

The InChIKey is QRIQMVZCPYOURG-XNKIORASSA-N. The full InChI is InChI=1S/C27H48O3/c1-4-5-6-7-13-27(3,30)22-10-8-18-15-19(22)9-11-23-21(18)17-25(29)24-16-20(28)12-14-26(23,24)2/h18-25,28-30H,4-17H2,1-3H3/t18-,19-,20+,21?,22?,23?,24-,25+,26-,27+/m1/s1.

What are the key properties of (1R,4S,5S,7S,10R,14R)-15-[(2S)-2-hydroxyoctan-2-yl]-10-methyltetracyclo[12.3.1.02,11.05,10]octadecane-4,7-diol?

(1R,4S,5S,7S,10R,14R)-15-[(2S)-2-hydroxyoctan-2-yl]-10-methyltetracyclo[12.3.1.02,11.05,10]octadecane-4,7-diol has a molecular weight of 420.68 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,5S,7S,10R,14R)-15-[(2S)-2-hydroxyoctan-2-yl]-10-methyltetracyclo[12.3.1.02,11.05,10]octadecane-4,7-diol is sourced from PubChem (CID 163910147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).