(6S,12R,18R,21S)-12-[(R)-hydroxy-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-18-(1H-indol-3-ylmethyl)-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

C41H52N8O9 — CID 99649027

About (6S,12R,18R,21S)-12-[(R)-hydroxy-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-18-(1H-indol-3-ylmethyl)-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone

(6S,12R,18R,21S)-12-[(R)-hydroxy-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-18-(1H-indol-3-ylmethyl)-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone (PubChem CID 99649027) has the molecular formula C41H52N8O9 and a molecular weight of 800.91 g/mol. Its IUPAC name is (6S,12R,18R,21S)-12-[(R)-hydroxy-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-18-(1H-indol-3-ylmethyl)-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

• Compound Name: (6S,12R,18R,21S)-12-[(R)-hydroxy-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-18-(1H-indol-3-ylmethyl)-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
• PubChem CID: 99649027
• Molecular Formula: C41H52N8O9
• Molecular Weight: 800.91 g/mol
• Exact Mass: 800.39
• IUPAC Name: (6S,12R,18R,21S)-12-[(R)-hydroxy-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-18-(1H-indol-3-ylmethyl)-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
• SMILES: CC(C)=CCc1cc([C@@H](O)[C@H]2NC(=O)CNC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC2=O)ccc1O
• InChI: InChI=1S/C41H52N8O9/c1-22(2)11-12-24-16-25(13-14-31(24)50)37(54)36-41(58)44-20-32(51)47-35(23(3)4)40(57)45-21-34(53)49-15-7-10-30(49)39(56)46-29(38(55)43-19-33(52)48-36)17-26-18-42-28-9-6-5-8-27(26)28/h5-6,8-9,11,13-14,16,18,23,29-30,35-37,42,50,54H,7,10,12,15,17,19-21H2,1-4H3,(H,43,55)(H,44,58)(H,45,57)(H,46,56)(H,47,51)(H,48,52)/t29-,30+,35+,36-,37-/m1/s1
• InChIKey: LIHVMLWWVHJRMA-QNAOZSHNSA-N
• XLogP: 0.12
• TPSA: 251.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.91
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,12R,18R,21S)-12-[(R)-hydroxy-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-18-(1H-indol-3-ylmethyl)-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?

The IUPAC name of (6S,12R,18R,21S)-12-[(R)-hydroxy-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-18-(1H-indol-3-ylmethyl)-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone (CID 99649027) is (6S,12R,18R,21S)-12-[(R)-hydroxy-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-18-(1H-indol-3-ylmethyl)-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone.

What is the SMILES notation for (6S,12R,18R,21S)-12-[(R)-hydroxy-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-18-(1H-indol-3-ylmethyl)-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?

The canonical SMILES for (6S,12R,18R,21S)-12-[(R)-hydroxy-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-18-(1H-indol-3-ylmethyl)-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone is CC(C)=CCc1cc([C@@H](O)[C@H]2NC(=O)CNC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3CCCN3C(=O)CNC(=O)[C@H](C(C)C)NC(=O)CNC2=O)ccc1O.

What is the InChIKey of (6S,12R,18R,21S)-12-[(R)-hydroxy-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-18-(1H-indol-3-ylmethyl)-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?

The InChIKey is LIHVMLWWVHJRMA-QNAOZSHNSA-N. The full InChI is InChI=1S/C41H52N8O9/c1-22(2)11-12-24-16-25(13-14-31(24)50)37(54)36-41(58)44-20-32(51)47-35(23(3)4)40(57)45-21-34(53)49-15-7-10-30(49)39(56)46-29(38(55)43-19-33(52)48-36)17-26-18-42-28-9-6-5-8-27(26)28/h5-6,8-9,11,13-14,16,18,23,29-30,35-37,42,50,54H,7,10,12,15,17,19-21H2,1-4H3,(H,43,55)(H,44,58)(H,45,57)(H,46,56)(H,47,51)(H,48,52)/t29-,30+,35+,36-,37-/m1/s1.

What are the key properties of (6S,12R,18R,21S)-12-[(R)-hydroxy-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-18-(1H-indol-3-ylmethyl)-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone?

(6S,12R,18R,21S)-12-[(R)-hydroxy-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-18-(1H-indol-3-ylmethyl)-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone has a molecular weight of 800.91 g/mol, XLogP of 0.12, 7 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,12R,18R,21S)-12-[(R)-hydroxy-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-18-(1H-indol-3-ylmethyl)-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 99649027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).