(3'R,4aR,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-phosphanylspiro[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]-3-amine;methane

C29H51N2OP — CID 143831338

About (3'R,4aR,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-phosphanylspiro[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]-3-amine;methane

(3'R,4aR,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-phosphanylspiro[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]-3-amine;methane (PubChem CID 143831338) has the molecular formula C29H51N2OP and a molecular weight of 474.71 g/mol. Its IUPAC name is (3'R,4aR,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-phosphanylspiro[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]-3-amine;methane.

Molecular Properties

• Compound Name: (3'R,4aR,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-phosphanylspiro[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]-3-amine;methane
• PubChem CID: 143831338
• Molecular Formula: C29H51N2OP
• Molecular Weight: 474.71 g/mol
• Exact Mass: 474.37
• IUPAC Name: (3'R,4aR,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-phosphanylspiro[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]-3-amine;methane
• SMILES: C.CC1=C2C[C@H]3[C@@H](CC[C@@H]4CC(N)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1CC(C)CN(P)C1[C@H]2C
• InChI: InChI=1S/C28H47N2OP.CH4/c1-16-11-25-26(30(32)15-16)18(3)28(31-25)10-8-21-22-6-5-19-12-20(29)7-9-27(19,4)24(22)13-23(21)17(2)14-28;/h16,18-22,24-26H,5-15,29,32H2,1-4H3;1H4/t16?,18-,19-,20?,21+,22+,24+,25-,26?,27+,28+;/m1./s1
• InChIKey: PGDAGECWZXXGNB-YSYGWPCISA-N
• XLogP: 6.58
• TPSA: 38.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.71
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3'R,4aR,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-phosphanylspiro[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]-3-amine;methane?

The IUPAC name of (3'R,4aR,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-phosphanylspiro[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]-3-amine;methane (CID 143831338) is (3'R,4aR,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-phosphanylspiro[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]-3-amine;methane.

What is the SMILES notation for (3'R,4aR,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-phosphanylspiro[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]-3-amine;methane?

The canonical SMILES for (3'R,4aR,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-phosphanylspiro[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]-3-amine;methane is C.CC1=C2C[C@H]3[C@@H](CC[C@@H]4CC(N)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1CC(C)CN(P)C1[C@H]2C.

What is the InChIKey of (3'R,4aR,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-phosphanylspiro[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]-3-amine;methane?

The InChIKey is PGDAGECWZXXGNB-YSYGWPCISA-N. The full InChI is InChI=1S/C28H47N2OP.CH4/c1-16-11-25-26(30(32)15-16)18(3)28(31-25)10-8-21-22-6-5-19-12-20(29)7-9-27(19,4)24(22)13-23(21)17(2)14-28;/h16,18-22,24-26H,5-15,29,32H2,1-4H3;1H4/t16?,18-,19-,20?,21+,22+,24+,25-,26?,27+,28+;/m1./s1.

What are the key properties of (3'R,4aR,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-phosphanylspiro[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]-3-amine;methane?

(3'R,4aR,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-phosphanylspiro[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]-3-amine;methane has a molecular weight of 474.71 g/mol, XLogP of 6.58, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3'R,4aR,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethyl-4'-phosphanylspiro[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]-3-amine;methane is sourced from PubChem (CID 143831338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).