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

C30H47NO3 — CID 71080593

IUPAC[(3S,3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CCC3[C@@H]4CC[C@@]5(CC(C)=C4C[C@@H]32)O[C@@H]2C[C@H](C)CN[C@H]2[C@H]5C)C1
InChIInChI=1S/C30H47NO3/c1-17-12-27-28(31-16-17)19(3)30(34-27)11-9-23-24-7-6-21-13-22(33-20(4)32)8-10-29(21,5)26(24)14-25(23)18(2)15-30/h17,19,21-24,26-28,31H,6-16H2,1-5H3/t17-,19+,21+,22-,23-,24?,26-,27+,28-,29-,30-/m0/s1
InChIKeyPVBOHVWWWYCIGX-FOSWQYDOSA-N
MW469.71 g/mol
LogP6.04
Rot. Bonds1

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

[(3S,3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl] acetate (PubChem CID 71080593) has the molecular formula C30H47NO3 and a molecular weight of 469.71 g/mol. Its IUPAC name is [(3S,3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl] acetate.

Molecular Properties

Compound Name[(3S,3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl] acetate
PubChem CID71080593
Molecular FormulaC30H47NO3
Molecular Weight469.71 g/mol
Exact Mass469.36
IUPAC Name[(3S,3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@H](CCC3[C@@H]4CC[C@@]5(CC(C)=C4C[C@@H]32)O[C@@H]2C[C@H](C)CN[C@H]2[C@H]5C)C1
InChIInChI=1S/C30H47NO3/c1-17-12-27-28(31-16-17)19(3)30(34-27)11-9-23-24-7-6-21-13-22(33-20(4)32)8-10-29(21,5)26(24)14-25(23)18(2)15-30/h17,19,21-24,26-28,31H,6-16H2,1-5H3/t17-,19+,21+,22-,23-,24?,26-,27+,28-,29-,30-/m0/s1
InChIKeyPVBOHVWWWYCIGX-FOSWQYDOSA-N
XLogP6.04
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.71
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(3R,3'R,3'aS,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-amine
CID 169026715
(3R,3'R,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-amine
CID 152786600
(3R,3'R,3'aS,4aR,6'S,6aR,6bS,12aS,12bS)-3',6',11,12b-tetramethyl-3-(sulfamoylamino)spiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]
CID 146886805
(3'R,3'aS,6'S,6aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-N-methylsulfonylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-carbonitrilium
CID 163499244
1-[(3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl]-3-phenylurea
CID 25032946
(3R,3'R,3'aS,4aR,6'S,6aR,6bS,9S,12aS,12bS)-3-(1,2-dihydrotriazol-3-yl)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]
CID 143718487
(3S,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3-(1,2-dihydrotriazol-3-yl)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]
CID 90138790
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
[(3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl] 2-aminoacetate;benzyl (3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-3-[2-(phenylmethoxycarbonylamino)acetyl]oxyspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-carboxylate;methane
CID 157347479
(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
(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
(3R,3'R,3'aS,4aR,6bS,7'aR,9S,12aS,12bS)-3',11,12b-trimethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol
CID 71080969

Frequently Asked Questions

What is the IUPAC name of [(3S,3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl] acetate?
The IUPAC name of [(3S,3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl] acetate (CID 71080593) is [(3S,3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl] acetate.
What is the SMILES notation for [(3S,3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl] acetate?
The canonical SMILES for [(3S,3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CCC3[C@@H]4CC[C@@]5(CC(C)=C4C[C@@H]32)O[C@@H]2C[C@H](C)CN[C@H]2[C@H]5C)C1.
What is the InChIKey of [(3S,3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl] acetate?
The InChIKey is PVBOHVWWWYCIGX-FOSWQYDOSA-N. The full InChI is InChI=1S/C30H47NO3/c1-17-12-27-28(31-16-17)19(3)30(34-27)11-9-23-24-7-6-21-13-22(33-20(4)32)8-10-29(21,5)26(24)14-25(23)18(2)15-30/h17,19,21-24,26-28,31H,6-16H2,1-5H3/t17-,19+,21+,22-,23-,24?,26-,27+,28-,29-,30-/m0/s1.
What are the key properties of [(3S,3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl] acetate?
[(3S,3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl] acetate has a molecular weight of 469.71 g/mol, XLogP of 6.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3'R,3'aS,4aR,6'S,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl] acetate is sourced from PubChem (CID 71080593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).