N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide

C88H128N6O8 — CID 162071415

About N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide

N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide (PubChem CID 162071415) has the molecular formula C88H128N6O8 and a molecular weight of 1398.03 g/mol. Its IUPAC name is N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide.

Molecular Properties

• Compound Name: N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide
• PubChem CID: 162071415
• Molecular Formula: C88H128N6O8
• Molecular Weight: 1398.03 g/mol
• Exact Mass: 1396.98
• IUPAC Name: N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide
• SMILES: CC1=C2C[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]2CCC12O[C@@H]1C[C@H](C)CN(CCNC(=O)CCCCCNC(=O)CCc3ccccc3)[C@H]1[C@H]2C.CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CCC12O[C@@H]1C[C@H](C)CN(CCNC(=O)CCCCCNC(=O)CCc3ccccc3)[C@H]1[C@H]2C
• InChI: InChI=1S/C44H65N3O4.C44H63N3O4/c2*1-29-25-39-42(47(28-29)24-23-46-40(49)13-9-6-10-22-45-41(50)17-14-32-11-7-5-8-12-32)31(3)44(51-39)21-19-35-36-16-15-33-26-34(48)18-20-43(33,4)38(36)27-37(35)30(44)2/h5,7-8,11-12,15,29,31,34-36,38-39,42,48H,6,9-10,13-14,16-28H2,1-4H3,(H,45,50)(H,46,49);5,7-8,11-12,15,29,31,35-36,38-39,42H,6,9-10,13-14,16-28H2,1-4H3,(H,45,50)(H,46,49)/t29-,31+,34-,35-,36-,38-,39+,42-,43-,44?;29-,31+,35-,36-,38-,39+,42-,43-,44?/m00/s1
• InChIKey: ZBDDSFVDFRXXDU-XHVLLCRLSA-N
• XLogP: 14.49
• TPSA: 178.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1398.03
LogP ≤ 5	14.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide?

The IUPAC name of N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide (CID 162071415) is N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide.

What is the SMILES notation for N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide?

The canonical SMILES for N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide is CC1=C2C[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]2CCC12O[C@@H]1C[C@H](C)CN(CCNC(=O)CCCCCNC(=O)CCc3ccccc3)[C@H]1[C@H]2C.CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CCC12O[C@@H]1C[C@H](C)CN(CCNC(=O)CCCCCNC(=O)CCc3ccccc3)[C@H]1[C@H]2C.

What is the InChIKey of N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide?

The InChIKey is ZBDDSFVDFRXXDU-XHVLLCRLSA-N. The full InChI is InChI=1S/C44H65N3O4.C44H63N3O4/c2*1-29-25-39-42(47(28-29)24-23-46-40(49)13-9-6-10-22-45-41(50)17-14-32-11-7-5-8-12-32)31(3)44(51-39)21-19-35-36-16-15-33-26-34(48)18-20-43(33,4)38(36)27-37(35)30(44)2/h5,7-8,11-12,15,29,31,34-36,38-39,42,48H,6,9-10,13-14,16-28H2,1-4H3,(H,45,50)(H,46,49);5,7-8,11-12,15,29,31,35-36,38-39,42H,6,9-10,13-14,16-28H2,1-4H3,(H,45,50)(H,46,49)/t29-,31+,34-,35-,36-,38-,39+,42-,43-,44?;29-,31+,35-,36-,38-,39+,42-,43-,44?/m00/s1.

What are the key properties of N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide?

N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide has a molecular weight of 1398.03 g/mol, XLogP of 14.49, 24 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3',6',10,11b-tetramethyl-3-oxospiro[1,2,4,6,6a,6b,7,8,11,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide;N-[2-[(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,11aS,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-4'-yl]ethyl]-6-(3-phenylpropanoylamino)hexanamide is sourced from PubChem (CID 162071415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).