N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-[4-(aminodiazenyl)-3-iodophenyl]propanamide

C38H52IN5O3 — CID 163774202

About N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-[4-(aminodiazenyl)-3-iodophenyl]propanamide

N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-[4-(aminodiazenyl)-3-iodophenyl]propanamide (PubChem CID 163774202) has the molecular formula C38H52IN5O3 and a molecular weight of 753.77 g/mol. Its IUPAC name is N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-[4-(aminodiazenyl)-3-iodophenyl]propanamide.

Molecular Properties

• Compound Name: N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-[4-(aminodiazenyl)-3-iodophenyl]propanamide
• PubChem CID: 163774202
• Molecular Formula: C38H52IN5O3
• Molecular Weight: 753.77 g/mol
• Exact Mass: 753.31
• IUPAC Name: N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-[4-(aminodiazenyl)-3-iodophenyl]propanamide
• SMILES: CC1=C2C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN(CCNC(=O)CCc3ccc(/N=N/N)c(I)c3)[C@H]1[C@H]2C
• InChI: InChI=1S/C38H52IN5O3/c1-22-17-34-36(44(21-22)16-15-41-35(46)10-6-25-5-9-33(42-43-40)32(39)18-25)24(3)38(47-34)14-12-28-29-8-7-26-19-27(45)11-13-37(26,4)31(29)20-30(28)23(38)2/h5,9,18-19,22,24,28-29,31,34,36H,6-8,10-17,20-21H2,1-4H3,(H2,40,42)(H,41,46)/t22-,24+,28-,29-,31-,34+,36-,37-,38-/m0/s1
• InChIKey: VWRUWGBOFJCCCS-SZBGLSLGSA-N
• XLogP: 7.23
• TPSA: 109.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.77
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-[4-(aminodiazenyl)-3-iodophenyl]propanamide?

The IUPAC name of N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-[4-(aminodiazenyl)-3-iodophenyl]propanamide (CID 163774202) is N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-[4-(aminodiazenyl)-3-iodophenyl]propanamide.

What is the SMILES notation for N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-[4-(aminodiazenyl)-3-iodophenyl]propanamide?

The canonical SMILES for N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-[4-(aminodiazenyl)-3-iodophenyl]propanamide is CC1=C2C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN(CCNC(=O)CCc3ccc(/N=N/N)c(I)c3)[C@H]1[C@H]2C.

What is the InChIKey of N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-[4-(aminodiazenyl)-3-iodophenyl]propanamide?

The InChIKey is VWRUWGBOFJCCCS-SZBGLSLGSA-N. The full InChI is InChI=1S/C38H52IN5O3/c1-22-17-34-36(44(21-22)16-15-41-35(46)10-6-25-5-9-33(42-43-40)32(39)18-25)24(3)38(47-34)14-12-28-29-8-7-26-19-27(45)11-13-37(26,4)31(29)20-30(28)23(38)2/h5,9,18-19,22,24,28-29,31,34,36H,6-8,10-17,20-21H2,1-4H3,(H2,40,42)(H,41,46)/t22-,24+,28-,29-,31-,34+,36-,37-,38-/m0/s1.

What are the key properties of N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-[4-(aminodiazenyl)-3-iodophenyl]propanamide?

N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-[4-(aminodiazenyl)-3-iodophenyl]propanamide has a molecular weight of 753.77 g/mol, XLogP of 7.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,5,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-3-[4-(aminodiazenyl)-3-iodophenyl]propanamide is sourced from PubChem (CID 163774202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).