(1'R,2R,2'S,3R,3aS,6S,11'R,14'S)-4-[2-[(1-hydroxy-3-phenylpropyl)amino]ethyl]-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-ol

C39H58N2O3 — CID 163827845

IUPAC(1'R,2R,2'S,3R,3aS,6S,11'R,14'S)-4-[2-[(1-hydroxy-3-phenylpropyl)amino]ethyl]-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-ol
SMILESC[C@H]1CC2O[C@]3(CC[C@H]4[C@@H]5CCC6=C[C@@H](O)CC[C@]6(C)C5CC45CC53C)[C@H](C)[C@@H]2N(CCNC(O)CCc2ccccc2)C1
InChIInChI=1S/C39H58N2O3/c1-25-20-33-35(41(23-25)19-18-40-34(43)13-10-27-8-6-5-7-9-27)26(2)39(44-33)17-15-31-30-12-11-28-21-29(42)14-16-36(28,3)32(30)22-38(31)24-37(38,39)4/h5-9,21,25-26,29-35,40,42-43H,10-20,22-24H2,1-4H3/t25-,26+,29-,30-,31-,32?,33?,34?,35-,36-,37?,38?,39+/m0/s1
InChIKeyOBBOJZMPBKJHHR-AKXSQHRASA-N
MW602.90 g/mol
LogP6.34
Rot. Bonds7

About (1'R,2R,2'S,3R,3aS,6S,11'R,14'S)-4-[2-[(1-hydroxy-3-phenylpropyl)amino]ethyl]-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-ol

(1'R,2R,2'S,3R,3aS,6S,11'R,14'S)-4-[2-[(1-hydroxy-3-phenylpropyl)amino]ethyl]-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-ol (PubChem CID 163827845) has the molecular formula C39H58N2O3 and a molecular weight of 602.90 g/mol. Its IUPAC name is (1'R,2R,2'S,3R,3aS,6S,11'R,14'S)-4-[2-[(1-hydroxy-3-phenylpropyl)amino]ethyl]-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-ol.

Molecular Properties

Compound Name(1'R,2R,2'S,3R,3aS,6S,11'R,14'S)-4-[2-[(1-hydroxy-3-phenylpropyl)amino]ethyl]-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-ol
PubChem CID163827845
Molecular FormulaC39H58N2O3
Molecular Weight602.90 g/mol
Exact Mass602.44
IUPAC Name(1'R,2R,2'S,3R,3aS,6S,11'R,14'S)-4-[2-[(1-hydroxy-3-phenylpropyl)amino]ethyl]-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-ol
SMILESC[C@H]1CC2O[C@]3(CC[C@H]4[C@@H]5CCC6=C[C@@H](O)CC[C@]6(C)C5CC45CC53C)[C@H](C)[C@@H]2N(CCNC(O)CCc2ccccc2)C1
InChIInChI=1S/C39H58N2O3/c1-25-20-33-35(41(23-25)19-18-40-34(43)13-10-27-8-6-5-7-9-27)26(2)39(44-33)17-15-31-30-12-11-28-21-29(42)14-16-36(28,3)32(30)22-38(31)24-37(38,39)4/h5-9,21,25-26,29-35,40,42-43H,10-20,22-24H2,1-4H3/t25-,26+,29-,30-,31-,32?,33?,34?,35-,36-,37?,38?,39+/m0/s1
InChIKeyOBBOJZMPBKJHHR-AKXSQHRASA-N
XLogP6.34
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.90
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1'R,2R,2'S,3R,3aS,6S,11'R,14'S)-4-[2-[(1-hydroxy-3-phenylpropyl)amino]ethyl]-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,2R,2'S,3R,3aS,6S,11'R,14'S)-4-[2-[(1-hydroxy-3-phenylpropyl)amino]ethyl]-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-ol?
The IUPAC name of (1'R,2R,2'S,3R,3aS,6S,11'R,14'S)-4-[2-[(1-hydroxy-3-phenylpropyl)amino]ethyl]-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-ol (CID 163827845) is (1'R,2R,2'S,3R,3aS,6S,11'R,14'S)-4-[2-[(1-hydroxy-3-phenylpropyl)amino]ethyl]-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-ol.
What is the SMILES notation for (1'R,2R,2'S,3R,3aS,6S,11'R,14'S)-4-[2-[(1-hydroxy-3-phenylpropyl)amino]ethyl]-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-ol?
The canonical SMILES for (1'R,2R,2'S,3R,3aS,6S,11'R,14'S)-4-[2-[(1-hydroxy-3-phenylpropyl)amino]ethyl]-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-ol is C[C@H]1CC2O[C@]3(CC[C@H]4[C@@H]5CCC6=C[C@@H](O)CC[C@]6(C)C5CC45CC53C)[C@H](C)[C@@H]2N(CCNC(O)CCc2ccccc2)C1.
What is the InChIKey of (1'R,2R,2'S,3R,3aS,6S,11'R,14'S)-4-[2-[(1-hydroxy-3-phenylpropyl)amino]ethyl]-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-ol?
The InChIKey is OBBOJZMPBKJHHR-AKXSQHRASA-N. The full InChI is InChI=1S/C39H58N2O3/c1-25-20-33-35(41(23-25)19-18-40-34(43)13-10-27-8-6-5-7-9-27)26(2)39(44-33)17-15-31-30-12-11-28-21-29(42)14-16-36(28,3)32(30)22-38(31)24-37(38,39)4/h5-9,21,25-26,29-35,40,42-43H,10-20,22-24H2,1-4H3/t25-,26+,29-,30-,31-,32?,33?,34?,35-,36-,37?,38?,39+/m0/s1.
What are the key properties of (1'R,2R,2'S,3R,3aS,6S,11'R,14'S)-4-[2-[(1-hydroxy-3-phenylpropyl)amino]ethyl]-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-ol?
(1'R,2R,2'S,3R,3aS,6S,11'R,14'S)-4-[2-[(1-hydroxy-3-phenylpropyl)amino]ethyl]-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-ol has a molecular weight of 602.90 g/mol, XLogP of 6.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2R,2'S,3R,3aS,6S,11'R,14'S)-4-[2-[(1-hydroxy-3-phenylpropyl)amino]ethyl]-3,6,6',11'-tetramethylspiro[3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,5'-pentacyclo[8.8.0.02,8.06,8.011,16]octadec-15-ene]-14'-ol is sourced from PubChem (CID 163827845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).