N-[9-[(3S,3'R,3'aS,6'S,6aS,7'aR,9R,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]-6-oxononyl]-3-(3-azido-4-methylphenyl)propanamide

C46H67N5O4 — CID 158485446

About N-[9-[(3S,3'R,3'aS,6'S,6aS,7'aR,9R,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]-6-oxononyl]-3-(3-azido-4-methylphenyl)propanamide

N-[9-[(3S,3'R,3'aS,6'S,6aS,7'aR,9R,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]-6-oxononyl]-3-(3-azido-4-methylphenyl)propanamide (PubChem CID 158485446) has the molecular formula C46H67N5O4 and a molecular weight of 754.07 g/mol. Its IUPAC name is N-[9-[(3S,3'R,3'aS,6'S,6aS,7'aR,9R,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]-6-oxononyl]-3-(3-azido-4-methylphenyl)propanamide.

Molecular Properties

• Compound Name: N-[9-[(3S,3'R,3'aS,6'S,6aS,7'aR,9R,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]-6-oxononyl]-3-(3-azido-4-methylphenyl)propanamide
• PubChem CID: 158485446
• Molecular Formula: C46H67N5O4
• Molecular Weight: 754.07 g/mol
• Exact Mass: 753.52
• IUPAC Name: N-[9-[(3S,3'R,3'aS,6'S,6aS,7'aR,9R,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]-6-oxononyl]-3-(3-azido-4-methylphenyl)propanamide
• SMILES: CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)C2CC[C@]12O[C@@H]1C[C@H](C)CN(CCCC(=O)CCCCCNC(=O)CCc3ccc(C)c(N=[N+]=[N-])c3)[C@H]1[C@H]2C
• InChI: InChI=1S/C46H67N5O4/c1-29-24-42-44(32(4)46(55-42)21-19-37-38-16-15-34-26-36(53)18-20-45(34,5)40(38)27-39(37)31(46)3)51(28-29)23-9-11-35(52)10-7-6-8-22-48-43(54)17-14-33-13-12-30(2)41(25-33)49-50-47/h12-13,15,25,29,32,36-38,40,42,44,53H,6-11,14,16-24,26-28H2,1-5H3,(H,48,54)/t29-,32+,36-,37?,38-,40-,42+,44-,45-,46-/m0/s1
• InChIKey: GEHXGQVRVNZJCL-MHVQIJNRSA-N
• XLogP: 9.62
• TPSA: 127.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.07
LogP ≤ 5	9.62
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(3S,3'R,3'aS,6'S,6aS,7'aR,9R,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]-6-oxononyl]-3-(3-azido-4-methylphenyl)propanamide?

The IUPAC name of N-[9-[(3S,3'R,3'aS,6'S,6aS,7'aR,9R,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]-6-oxononyl]-3-(3-azido-4-methylphenyl)propanamide (CID 158485446) is N-[9-[(3S,3'R,3'aS,6'S,6aS,7'aR,9R,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]-6-oxononyl]-3-(3-azido-4-methylphenyl)propanamide.

What is the SMILES notation for N-[9-[(3S,3'R,3'aS,6'S,6aS,7'aR,9R,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]-6-oxononyl]-3-(3-azido-4-methylphenyl)propanamide?

The canonical SMILES for N-[9-[(3S,3'R,3'aS,6'S,6aS,7'aR,9R,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]-6-oxononyl]-3-(3-azido-4-methylphenyl)propanamide is CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)C2CC[C@]12O[C@@H]1C[C@H](C)CN(CCCC(=O)CCCCCNC(=O)CCc3ccc(C)c(N=[N+]=[N-])c3)[C@H]1[C@H]2C.

What is the InChIKey of N-[9-[(3S,3'R,3'aS,6'S,6aS,7'aR,9R,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]-6-oxononyl]-3-(3-azido-4-methylphenyl)propanamide?

The InChIKey is GEHXGQVRVNZJCL-MHVQIJNRSA-N. The full InChI is InChI=1S/C46H67N5O4/c1-29-24-42-44(32(4)46(55-42)21-19-37-38-16-15-34-26-36(53)18-20-45(34,5)40(38)27-39(37)31(46)3)51(28-29)23-9-11-35(52)10-7-6-8-22-48-43(54)17-14-33-13-12-30(2)41(25-33)49-50-47/h12-13,15,25,29,32,36-38,40,42,44,53H,6-11,14,16-24,26-28H2,1-5H3,(H,48,54)/t29-,32+,36-,37?,38-,40-,42+,44-,45-,46-/m0/s1.

What are the key properties of N-[9-[(3S,3'R,3'aS,6'S,6aS,7'aR,9R,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]-6-oxononyl]-3-(3-azido-4-methylphenyl)propanamide?

N-[9-[(3S,3'R,3'aS,6'S,6aS,7'aR,9R,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]-6-oxononyl]-3-(3-azido-4-methylphenyl)propanamide has a molecular weight of 754.07 g/mol, XLogP of 9.62, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(3S,3'R,3'aS,6'S,6aS,7'aR,9R,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]-6-oxononyl]-3-(3-azido-4-methylphenyl)propanamide is sourced from PubChem (CID 158485446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).