(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-4'-[2-(2-phenylmethoxyethoxy)ethyl]spiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol

C39H57NO4 — CID 11585230

About (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-4'-[2-(2-phenylmethoxyethoxy)ethyl]spiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol

(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-4'-[2-(2-phenylmethoxyethoxy)ethyl]spiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol (PubChem CID 11585230) has the molecular formula C39H57NO4 and a molecular weight of 603.89 g/mol. Its IUPAC name is (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-4'-[2-(2-phenylmethoxyethoxy)ethyl]spiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol.

Molecular Properties

• Compound Name: (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-4'-[2-(2-phenylmethoxyethoxy)ethyl]spiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol
• PubChem CID: 11585230
• Molecular Formula: C39H57NO4
• Molecular Weight: 603.89 g/mol
• Exact Mass: 603.43
• IUPAC Name: (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-4'-[2-(2-phenylmethoxyethoxy)ethyl]spiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol
• SMILES: CC1=C2C[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(CCOCCOCc3ccccc3)[C@H]1[C@H]2C
• InChI: InChI=1S/C39H57NO4/c1-26-20-36-37(40(24-26)16-17-42-18-19-43-25-29-8-6-5-7-9-29)28(3)39(44-36)15-13-32-33-11-10-30-21-31(41)12-14-38(30,4)35(33)22-34(32)27(2)23-39/h5-9,21,26,28,31-33,35-37,41H,10-20,22-25H2,1-4H3/t26-,28+,31-,32-,33-,35-,36+,37-,38-,39-/m0/s1
• InChIKey: CSBMAUFDKLZGEO-GLMYUZQHSA-N
• XLogP: 7.34
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.89
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-4'-[2-(2-phenylmethoxyethoxy)ethyl]spiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol?

The IUPAC name of (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-4'-[2-(2-phenylmethoxyethoxy)ethyl]spiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol (CID 11585230) is (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-4'-[2-(2-phenylmethoxyethoxy)ethyl]spiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol.

What is the SMILES notation for (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-4'-[2-(2-phenylmethoxyethoxy)ethyl]spiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol?

The canonical SMILES for (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-4'-[2-(2-phenylmethoxyethoxy)ethyl]spiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol is CC1=C2C[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@@]2(C1)O[C@@H]1C[C@H](C)CN(CCOCCOCc3ccccc3)[C@H]1[C@H]2C.

What is the InChIKey of (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-4'-[2-(2-phenylmethoxyethoxy)ethyl]spiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol?

The InChIKey is CSBMAUFDKLZGEO-GLMYUZQHSA-N. The full InChI is InChI=1S/C39H57NO4/c1-26-20-36-37(40(24-26)16-17-42-18-19-43-25-29-8-6-5-7-9-29)28(3)39(44-36)15-13-32-33-11-10-30-21-31(41)12-14-38(30,4)35(33)22-34(32)27(2)23-39/h5-9,21,26,28,31-33,35-37,41H,10-20,22-25H2,1-4H3/t26-,28+,31-,32-,33-,35-,36+,37-,38-,39-/m0/s1.

What are the key properties of (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-4'-[2-(2-phenylmethoxyethoxy)ethyl]spiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol?

(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-4'-[2-(2-phenylmethoxyethoxy)ethyl]spiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol has a molecular weight of 603.89 g/mol, XLogP of 7.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9S,12aS,12bR)-3',6',11,12b-tetramethyl-4'-[2-(2-phenylmethoxyethoxy)ethyl]spiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol is sourced from PubChem (CID 11585230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).