(1R,5S,6R,7R,10R,11R,15R,20R,21R)-20-acetyloxy-21-[2-[[amino-(tert-butylamino)methylidene]amino]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

C39H65N3O6 — CID 88979733

About (1R,5S,6R,7R,10R,11R,15R,20R,21R)-20-acetyloxy-21-[2-[[amino-(tert-butylamino)methylidene]amino]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

(1R,5S,6R,7R,10R,11R,15R,20R,21R)-20-acetyloxy-21-[2-[[amino-(tert-butylamino)methylidene]amino]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (PubChem CID 88979733) has the molecular formula C39H65N3O6 and a molecular weight of 671.96 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,15R,20R,21R)-20-acetyloxy-21-[2-[[amino-(tert-butylamino)methylidene]amino]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.

Molecular Properties

• Compound Name: (1R,5S,6R,7R,10R,11R,15R,20R,21R)-20-acetyloxy-21-[2-[[amino-(tert-butylamino)methylidene]amino]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• PubChem CID: 88979733
• Molecular Formula: C39H65N3O6
• Molecular Weight: 671.96 g/mol
• Exact Mass: 671.49
• IUPAC Name: (1R,5S,6R,7R,10R,11R,15R,20R,21R)-20-acetyloxy-21-[2-[[amino-(tert-butylamino)methylidene]amino]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• SMILES: CC(=O)O[C@@H]1C[C@@]23COC[C@@](C)(C2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OCC/N=C(\N)NC(C)(C)C
• InChI: InChI=1S/C39H65N3O6/c1-23(2)24(3)35(8)16-17-37(10)26-12-13-29-36(9)21-46-22-39(29,27(26)14-15-38(37,11)30(35)32(44)45)20-28(48-25(4)43)31(36)47-19-18-41-33(40)42-34(5,6)7/h14,23-24,26,28-31H,12-13,15-22H2,1-11H3,(H,44,45)(H3,40,41,42)/t24-,26+,28-,29?,30-,31+,35-,36+,37-,38+,39+/m1/s1
• InChIKey: MYWYPJMEJRFKEQ-ZWSOSOBRSA-N
• XLogP: 6.59
• TPSA: 132.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.96
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7R,10R,11R,15R,20R,21R)-20-acetyloxy-21-[2-[[amino-(tert-butylamino)methylidene]amino]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

The IUPAC name of (1R,5S,6R,7R,10R,11R,15R,20R,21R)-20-acetyloxy-21-[2-[[amino-(tert-butylamino)methylidene]amino]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 88979733) is (1R,5S,6R,7R,10R,11R,15R,20R,21R)-20-acetyloxy-21-[2-[[amino-(tert-butylamino)methylidene]amino]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid.

What is the SMILES notation for (1R,5S,6R,7R,10R,11R,15R,20R,21R)-20-acetyloxy-21-[2-[[amino-(tert-butylamino)methylidene]amino]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

The canonical SMILES for (1R,5S,6R,7R,10R,11R,15R,20R,21R)-20-acetyloxy-21-[2-[[amino-(tert-butylamino)methylidene]amino]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is CC(=O)O[C@@H]1C[C@@]23COC[C@@](C)(C2CC[C@H]2C3=CC[C@@]3(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]23C)[C@H]1OCC/N=C(\N)NC(C)(C)C.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,15R,20R,21R)-20-acetyloxy-21-[2-[[amino-(tert-butylamino)methylidene]amino]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

The InChIKey is MYWYPJMEJRFKEQ-ZWSOSOBRSA-N. The full InChI is InChI=1S/C39H65N3O6/c1-23(2)24(3)35(8)16-17-37(10)26-12-13-29-36(9)21-46-22-39(29,27(26)14-15-38(37,11)30(35)32(44)45)20-28(48-25(4)43)31(36)47-19-18-41-33(40)42-34(5,6)7/h14,23-24,26,28-31H,12-13,15-22H2,1-11H3,(H,44,45)(H3,40,41,42)/t24-,26+,28-,29?,30-,31+,35-,36+,37-,38+,39+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,15R,20R,21R)-20-acetyloxy-21-[2-[[amino-(tert-butylamino)methylidene]amino]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

(1R,5S,6R,7R,10R,11R,15R,20R,21R)-20-acetyloxy-21-[2-[[amino-(tert-butylamino)methylidene]amino]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid has a molecular weight of 671.96 g/mol, XLogP of 6.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R,7R,10R,11R,15R,20R,21R)-20-acetyloxy-21-[2-[[amino-(tert-butylamino)methylidene]amino]ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is sourced from PubChem (CID 88979733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).