(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bS)-4'-(2-aminoethyl)-3',6',11,12a,12b-pentamethylspiro[1,2,5,6,6a,6b,7,8,10,12-decahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one

C31H48N2O2 — CID 166725810

IUPAC(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bS)-4'-(2-aminoethyl)-3',6',11,12a,12b-pentamethylspiro[1,2,5,6,6a,6b,7,8,10,12-decahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
SMILESCC1=C2C[C@@]3(C)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(CCN)[C@H]1[C@H]2C
InChIInChI=1S/C31H48N2O2/c1-19-14-27-28(33(18-19)13-12-32)21(3)31(35-27)11-9-24-25(20(2)16-31)17-30(5)26(24)7-6-22-15-23(34)8-10-29(22,30)4/h15,19,21,24,26-28H,6-14,16-18,32H2,1-5H3/t19-,21+,24+,26-,27+,28-,29-,30-,31-/m0/s1
InChIKeyKWVLYQFRZGUTAX-HQOQATEBSA-N
MW480.74 g/mol
LogP5.66
Rot. Bonds2

About (3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bS)-4'-(2-aminoethyl)-3',6',11,12a,12b-pentamethylspiro[1,2,5,6,6a,6b,7,8,10,12-decahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one

(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bS)-4'-(2-aminoethyl)-3',6',11,12a,12b-pentamethylspiro[1,2,5,6,6a,6b,7,8,10,12-decahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one (PubChem CID 166725810) has the molecular formula C31H48N2O2 and a molecular weight of 480.74 g/mol. Its IUPAC name is (3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bS)-4'-(2-aminoethyl)-3',6',11,12a,12b-pentamethylspiro[1,2,5,6,6a,6b,7,8,10,12-decahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one.

Molecular Properties

Compound Name(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bS)-4'-(2-aminoethyl)-3',6',11,12a,12b-pentamethylspiro[1,2,5,6,6a,6b,7,8,10,12-decahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
PubChem CID166725810
Molecular FormulaC31H48N2O2
Molecular Weight480.74 g/mol
Exact Mass480.37
IUPAC Name(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bS)-4'-(2-aminoethyl)-3',6',11,12a,12b-pentamethylspiro[1,2,5,6,6a,6b,7,8,10,12-decahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one
SMILESCC1=C2C[C@@]3(C)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(CCN)[C@H]1[C@H]2C
InChIInChI=1S/C31H48N2O2/c1-19-14-27-28(33(18-19)13-12-32)21(3)31(35-27)11-9-24-25(20(2)16-31)17-30(5)26(24)7-6-22-15-23(34)8-10-29(22,30)4/h15,19,21,24,26-28H,6-14,16-18,32H2,1-5H3/t19-,21+,24+,26-,27+,28-,29-,30-,31-/m0/s1
InChIKeyKWVLYQFRZGUTAX-HQOQATEBSA-N
XLogP5.66
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.74
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bS)-4'-(2-aminoethyl)-3',6',11,12a,12b-pentamethylspiro[1,2,5,6,6a,6b,7,8,10,12-decahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bS)-4'-(2-aminoethyl)-3',6',11,12a,12b-pentamethylspiro[1,2,5,6,6a,6b,7,8,10,12-decahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?
The IUPAC name of (3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bS)-4'-(2-aminoethyl)-3',6',11,12a,12b-pentamethylspiro[1,2,5,6,6a,6b,7,8,10,12-decahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one (CID 166725810) is (3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bS)-4'-(2-aminoethyl)-3',6',11,12a,12b-pentamethylspiro[1,2,5,6,6a,6b,7,8,10,12-decahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one.
What is the SMILES notation for (3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bS)-4'-(2-aminoethyl)-3',6',11,12a,12b-pentamethylspiro[1,2,5,6,6a,6b,7,8,10,12-decahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?
The canonical SMILES for (3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bS)-4'-(2-aminoethyl)-3',6',11,12a,12b-pentamethylspiro[1,2,5,6,6a,6b,7,8,10,12-decahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one is CC1=C2C[C@@]3(C)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(CCN)[C@H]1[C@H]2C.
What is the InChIKey of (3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bS)-4'-(2-aminoethyl)-3',6',11,12a,12b-pentamethylspiro[1,2,5,6,6a,6b,7,8,10,12-decahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?
The InChIKey is KWVLYQFRZGUTAX-HQOQATEBSA-N. The full InChI is InChI=1S/C31H48N2O2/c1-19-14-27-28(33(18-19)13-12-32)21(3)31(35-27)11-9-24-25(20(2)16-31)17-30(5)26(24)7-6-22-15-23(34)8-10-29(22,30)4/h15,19,21,24,26-28H,6-14,16-18,32H2,1-5H3/t19-,21+,24+,26-,27+,28-,29-,30-,31-/m0/s1.
What are the key properties of (3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bS)-4'-(2-aminoethyl)-3',6',11,12a,12b-pentamethylspiro[1,2,5,6,6a,6b,7,8,10,12-decahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one?
(3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bS)-4'-(2-aminoethyl)-3',6',11,12a,12b-pentamethylspiro[1,2,5,6,6a,6b,7,8,10,12-decahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one has a molecular weight of 480.74 g/mol, XLogP of 5.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bS)-4'-(2-aminoethyl)-3',6',11,12a,12b-pentamethylspiro[1,2,5,6,6a,6b,7,8,10,12-decahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-one is sourced from PubChem (CID 166725810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).