3-[[(3S,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadecan-17-yl]sulfanyl]propan-1-amine

C26H39NO2S — CID 57252543

About 3-[[(3S,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadecan-17-yl]sulfanyl]propan-1-amine

3-[[(3S,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadecan-17-yl]sulfanyl]propan-1-amine (PubChem CID 57252543) has the molecular formula C26H39NO2S and a molecular weight of 429.67 g/mol. Its IUPAC name is 3-[[(3S,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadecan-17-yl]sulfanyl]propan-1-amine.

Molecular Properties

• Compound Name: 3-[[(3S,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadecan-17-yl]sulfanyl]propan-1-amine
• PubChem CID: 57252543
• Molecular Formula: C26H39NO2S
• Molecular Weight: 429.67 g/mol
• Exact Mass: 429.27
• IUPAC Name: 3-[[(3S,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadecan-17-yl]sulfanyl]propan-1-amine
• SMILES: C[C@@]12CC3OC4CC(c5ccoc5)[C@@]5(C)CC[C@@H]1[C@@H](CCC2CC3SCCCN)[C@H]45
• InChI: InChI=1S/C26H39NO2S/c1-25-8-6-19-18-5-4-17-12-23(30-11-3-9-27)22(14-26(17,19)2)29-21(24(18)25)13-20(25)16-7-10-28-15-16/h7,10,15,17-24H,3-6,8-9,11-14,27H2,1-2H3/t17?,18-,19-,20?,21?,22?,23?,24-,25-,26+/m1/s1
• InChIKey: MNJDLRWTGGREQX-LMKLNRPTSA-N
• XLogP: 5.84
• TPSA: 48.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.67
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadecan-17-yl]sulfanyl]propan-1-amine?

The IUPAC name of 3-[[(3S,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadecan-17-yl]sulfanyl]propan-1-amine (CID 57252543) is 3-[[(3S,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadecan-17-yl]sulfanyl]propan-1-amine.

What is the SMILES notation for 3-[[(3S,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadecan-17-yl]sulfanyl]propan-1-amine?

The canonical SMILES for 3-[[(3S,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadecan-17-yl]sulfanyl]propan-1-amine is C[C@@]12CC3OC4CC(c5ccoc5)[C@@]5(C)CC[C@@H]1[C@@H](CCC2CC3SCCCN)[C@H]45.

What is the InChIKey of 3-[[(3S,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadecan-17-yl]sulfanyl]propan-1-amine?

The InChIKey is MNJDLRWTGGREQX-LMKLNRPTSA-N. The full InChI is InChI=1S/C26H39NO2S/c1-25-8-6-19-18-5-4-17-12-23(30-11-3-9-27)22(14-26(17,19)2)29-21(24(18)25)13-20(25)16-7-10-28-15-16/h7,10,15,17-24H,3-6,8-9,11-14,27H2,1-2H3/t17?,18-,19-,20?,21?,22?,23?,24-,25-,26+/m1/s1.

What are the key properties of 3-[[(3S,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadecan-17-yl]sulfanyl]propan-1-amine?

3-[[(3S,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadecan-17-yl]sulfanyl]propan-1-amine has a molecular weight of 429.67 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3S,4R,7R,11S,12R)-8-(furan-3-yl)-3,7-dimethyl-18-oxapentacyclo[8.7.1.03,15.04,12.07,11]octadecan-17-yl]sulfanyl]propan-1-amine is sourced from PubChem (CID 57252543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).