(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,12aS,12bR)-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol

C28H43NO2 — CID 11611602

IUPAC(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,12aS,12bR)-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol
SMILESCC1=C2C[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@H]2CCC2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
InChIInChI=1S/C28H43NO2/c1-16-11-25-26(29-15-16)18(3)28(31-25)10-8-21-22-6-5-19-12-20(30)7-9-27(19,4)24(22)13-23(21)17(2)14-28/h12,16,18,20-22,24-26,29-30H,5-11,13-15H2,1-4H3/t16-,18+,20-,21-,22-,24-,25+,26-,27-,28?/m0/s1
InChIKeyZLHNQKVODXXNID-IZXFXECISA-N
MW425.66 g/mol
LogP5.39
Rot. Bonds

About (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,12aS,12bR)-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol

(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,12aS,12bR)-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol (PubChem CID 11611602) has the molecular formula C28H43NO2 and a molecular weight of 425.66 g/mol. Its IUPAC name is (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,12aS,12bR)-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol.

Molecular Properties

Compound Name(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,12aS,12bR)-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol
PubChem CID11611602
Molecular FormulaC28H43NO2
Molecular Weight425.66 g/mol
Exact Mass425.33
IUPAC Name(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,12aS,12bR)-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol
SMILESCC1=C2C[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@H]2CCC2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
InChIInChI=1S/C28H43NO2/c1-16-11-25-26(29-15-16)18(3)28(31-25)10-8-21-22-6-5-19-12-20(30)7-9-27(19,4)24(22)13-23(21)17(2)14-28/h12,16,18,20-22,24-26,29-30H,5-11,13-15H2,1-4H3/t16-,18+,20-,21-,22-,24-,25+,26-,27-,28?/m0/s1
InChIKeyZLHNQKVODXXNID-IZXFXECISA-N
XLogP5.39
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.66
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,12aS,12bR)-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,12aS,12bR)-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol?
The IUPAC name of (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,12aS,12bR)-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol (CID 11611602) is (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,12aS,12bR)-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol.
What is the SMILES notation for (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,12aS,12bR)-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol?
The canonical SMILES for (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,12aS,12bR)-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol is CC1=C2C[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@H]2CCC2(C1)O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C.
What is the InChIKey of (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,12aS,12bR)-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol?
The InChIKey is ZLHNQKVODXXNID-IZXFXECISA-N. The full InChI is InChI=1S/C28H43NO2/c1-16-11-25-26(29-15-16)18(3)28(31-25)10-8-21-22-6-5-19-12-20(30)7-9-27(19,4)24(22)13-23(21)17(2)14-28/h12,16,18,20-22,24-26,29-30H,5-11,13-15H2,1-4H3/t16-,18+,20-,21-,22-,24-,25+,26-,27-,28?/m0/s1.
What are the key properties of (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,12aS,12bR)-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol?
(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,12aS,12bR)-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol has a molecular weight of 425.66 g/mol, XLogP of 5.39, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,12aS,12bR)-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol is sourced from PubChem (CID 11611602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).