(1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-3,4,6,6',11'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol

C29H45NO2 — CID 58885140

About (1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-3,4,6,6',11'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol

(1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-3,4,6,6',11'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol (PubChem CID 58885140) has the molecular formula C29H45NO2 and a molecular weight of 439.68 g/mol. Its IUPAC name is (1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-3,4,6,6',11'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol.

Molecular Properties

• Compound Name: (1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-3,4,6,6',11'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol
• PubChem CID: 58885140
• Molecular Formula: C29H45NO2
• Molecular Weight: 439.68 g/mol
• Exact Mass: 439.35
• IUPAC Name: (1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-3,4,6,6',11'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol
• SMILES: C[C@H]1C[C@H]2O[C@]3(CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC45CC53C)[C@H](C)[C@@H]2N(C)C1
• InChI: InChI=1S/C29H45NO2/c1-17-12-24-25(30(5)15-17)18(2)29(32-24)11-9-22-21-7-6-19-13-20(31)8-10-26(19,3)23(21)14-28(22)16-27(28,29)4/h6,17-18,20-25,31H,7-16H2,1-5H3/t17-,18+,20-,21-,22-,23-,24+,25-,26-,27?,28?,29+/m0/s1
• InChIKey: FHLOREDOJDIBMB-BSSVMBMDSA-N
• XLogP: 5.42
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.68
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-3,4,6,6',11'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol?

The IUPAC name of (1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-3,4,6,6',11'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol (CID 58885140) is (1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-3,4,6,6',11'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol.

What is the SMILES notation for (1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-3,4,6,6',11'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol?

The canonical SMILES for (1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-3,4,6,6',11'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol is C[C@H]1C[C@H]2O[C@]3(CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC45CC53C)[C@H](C)[C@@H]2N(C)C1.

What is the InChIKey of (1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-3,4,6,6',11'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol?

The InChIKey is FHLOREDOJDIBMB-BSSVMBMDSA-N. The full InChI is InChI=1S/C29H45NO2/c1-17-12-24-25(30(5)15-17)18(2)29(32-24)11-9-22-21-7-6-19-13-20(31)8-10-26(19,3)23(21)14-28(22)16-27(28,29)4/h6,17-18,20-25,31H,7-16H2,1-5H3/t17-,18+,20-,21-,22-,23-,24+,25-,26-,27?,28?,29+/m0/s1.

What are the key properties of (1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-3,4,6,6',11'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol?

(1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-3,4,6,6',11'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol has a molecular weight of 439.68 g/mol, XLogP of 5.42, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,2R,2'S,3R,3aS,6S,7aR,10'S,11'R,14'S)-3,4,6,6',11'-pentamethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-16-ene]-14'-ol is sourced from PubChem (CID 58885140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).