(1R,3'R,5S,7'aR,8S,11R,12R)-3,3',6',12-tetramethylspiro[2-azatetracyclo[9.8.0.01,8.012,17]nonadeca-2,17-diene-5,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-15-ol

C28H44N2O2 — CID 143718527

IUPAC(1R,3'R,5S,7'aR,8S,11R,12R)-3,3',6',12-tetramethylspiro[2-azatetracyclo[9.8.0.01,8.012,17]nonadeca-2,17-diene-5,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-15-ol
SMILESC/C1=N/[C@@]23CC=C4CC(O)CC[C@]4(C)[C@H]2CC[C@H]3CC[C@@]2(C1)O[C@@H]1CC(C)CNC1[C@H]2C
InChIInChI=1S/C28H44N2O2/c1-17-13-23-25(29-16-17)19(3)27(32-23)11-7-20-5-6-24-26(4)10-9-22(31)14-21(26)8-12-28(20,24)30-18(2)15-27/h8,17,19-20,22-25,29,31H,5-7,9-16H2,1-4H3/b30-18-/t17?,19-,20+,22?,23-,24-,25?,26+,27+,28-/m1/s1
InChIKeySGRCSIZISVXYJO-QZLKHSAHSA-N
MW440.67 g/mol
LogP5.05
Rot. Bonds

About (1R,3'R,5S,7'aR,8S,11R,12R)-3,3',6',12-tetramethylspiro[2-azatetracyclo[9.8.0.01,8.012,17]nonadeca-2,17-diene-5,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-15-ol

(1R,3'R,5S,7'aR,8S,11R,12R)-3,3',6',12-tetramethylspiro[2-azatetracyclo[9.8.0.01,8.012,17]nonadeca-2,17-diene-5,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-15-ol (PubChem CID 143718527) has the molecular formula C28H44N2O2 and a molecular weight of 440.67 g/mol. Its IUPAC name is (1R,3'R,5S,7'aR,8S,11R,12R)-3,3',6',12-tetramethylspiro[2-azatetracyclo[9.8.0.01,8.012,17]nonadeca-2,17-diene-5,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-15-ol.

Molecular Properties

Compound Name(1R,3'R,5S,7'aR,8S,11R,12R)-3,3',6',12-tetramethylspiro[2-azatetracyclo[9.8.0.01,8.012,17]nonadeca-2,17-diene-5,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-15-ol
PubChem CID143718527
Molecular FormulaC28H44N2O2
Molecular Weight440.67 g/mol
Exact Mass440.34
IUPAC Name(1R,3'R,5S,7'aR,8S,11R,12R)-3,3',6',12-tetramethylspiro[2-azatetracyclo[9.8.0.01,8.012,17]nonadeca-2,17-diene-5,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-15-ol
SMILESC/C1=N/[C@@]23CC=C4CC(O)CC[C@]4(C)[C@H]2CC[C@H]3CC[C@@]2(C1)O[C@@H]1CC(C)CNC1[C@H]2C
InChIInChI=1S/C28H44N2O2/c1-17-13-23-25(29-16-17)19(3)27(32-23)11-7-20-5-6-24-26(4)10-9-22(31)14-21(26)8-12-28(20,24)30-18(2)15-27/h8,17,19-20,22-25,29,31H,5-7,9-16H2,1-4H3/b30-18-/t17?,19-,20+,22?,23-,24-,25?,26+,27+,28-/m1/s1
InChIKeySGRCSIZISVXYJO-QZLKHSAHSA-N
XLogP5.05
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3'R,5S,7'aR,8S,11R,12R)-3,3',6',12-tetramethylspiro[2-azatetracyclo[9.8.0.01,8.012,17]nonadeca-2,17-diene-5,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-15-ol with MolForge

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Related Compounds

(3S,3'R,3'aS,6bS,9R,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol
CID 134852210
(3'R,3'aS,6'S,7'aS,9R)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol
CID 172897585
(3R,3'R,3'aR,6'S,6aR,6bS,7'aR,9R,11aR,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
CID 124750349
(3'R,7'aR,9R)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
CID 16760526
(3R,3'S,3'aR,6'S,6aS,6bR,7'aS,9S,11aR,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
CID 11891246
(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
(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,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 129190904
(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,10R,10aS,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,10,10a,11a-dodecahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
CID 3032762
(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,10R,10aS,11S,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,10,10a,11,11a-dodecahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3,11-diol
CID 91871144
(1'S,2S,2'S,3R,3aS,6S,7aR,10'R,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-7-azapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4,7,19-triene]
CID 58366298
(1'S,2S,2'S,3R,3aS,6S,7aR,10'S,13'R,14'S)-2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6,7-diazapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4(8),5,19-triene]
CID 59130391
2',3,6,19'-tetramethylspiro[3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine-2,17'-6-oxa-7-azapentacyclo[11.8.0.02,10.04,8.014,20]henicosa-4,7,19-triene]
CID 56677678

Frequently Asked Questions

What is the IUPAC name of (1R,3'R,5S,7'aR,8S,11R,12R)-3,3',6',12-tetramethylspiro[2-azatetracyclo[9.8.0.01,8.012,17]nonadeca-2,17-diene-5,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-15-ol?
The IUPAC name of (1R,3'R,5S,7'aR,8S,11R,12R)-3,3',6',12-tetramethylspiro[2-azatetracyclo[9.8.0.01,8.012,17]nonadeca-2,17-diene-5,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-15-ol (CID 143718527) is (1R,3'R,5S,7'aR,8S,11R,12R)-3,3',6',12-tetramethylspiro[2-azatetracyclo[9.8.0.01,8.012,17]nonadeca-2,17-diene-5,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-15-ol.
What is the SMILES notation for (1R,3'R,5S,7'aR,8S,11R,12R)-3,3',6',12-tetramethylspiro[2-azatetracyclo[9.8.0.01,8.012,17]nonadeca-2,17-diene-5,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-15-ol?
The canonical SMILES for (1R,3'R,5S,7'aR,8S,11R,12R)-3,3',6',12-tetramethylspiro[2-azatetracyclo[9.8.0.01,8.012,17]nonadeca-2,17-diene-5,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-15-ol is C/C1=N/[C@@]23CC=C4CC(O)CC[C@]4(C)[C@H]2CC[C@H]3CC[C@@]2(C1)O[C@@H]1CC(C)CNC1[C@H]2C.
What is the InChIKey of (1R,3'R,5S,7'aR,8S,11R,12R)-3,3',6',12-tetramethylspiro[2-azatetracyclo[9.8.0.01,8.012,17]nonadeca-2,17-diene-5,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-15-ol?
The InChIKey is SGRCSIZISVXYJO-QZLKHSAHSA-N. The full InChI is InChI=1S/C28H44N2O2/c1-17-13-23-25(29-16-17)19(3)27(32-23)11-7-20-5-6-24-26(4)10-9-22(31)14-21(26)8-12-28(20,24)30-18(2)15-27/h8,17,19-20,22-25,29,31H,5-7,9-16H2,1-4H3/b30-18-/t17?,19-,20+,22?,23-,24-,25?,26+,27+,28-/m1/s1.
What are the key properties of (1R,3'R,5S,7'aR,8S,11R,12R)-3,3',6',12-tetramethylspiro[2-azatetracyclo[9.8.0.01,8.012,17]nonadeca-2,17-diene-5,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-15-ol?
(1R,3'R,5S,7'aR,8S,11R,12R)-3,3',6',12-tetramethylspiro[2-azatetracyclo[9.8.0.01,8.012,17]nonadeca-2,17-diene-5,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-15-ol has a molecular weight of 440.67 g/mol, XLogP of 5.05, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3'R,5S,7'aR,8S,11R,12R)-3,3',6',12-tetramethylspiro[2-azatetracyclo[9.8.0.01,8.012,17]nonadeca-2,17-diene-5,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-15-ol is sourced from PubChem (CID 143718527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).