(1R,5S,6R,7R,10R,11R,20R,21R)-20-acetyloxy-21-[2-[[amino-(propan-2-ylamino)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

C38H63N3O6 — CID 140521931

About (1R,5S,6R,7R,10R,11R,20R,21R)-20-acetyloxy-21-[2-[[amino-(propan-2-ylamino)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,20R,21R)-20-acetyloxy-21-[2-[[amino-(propan-2-ylamino)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 140521931) has the molecular formula C38H63N3O6 and a molecular weight of 657.94 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,20R,21R)-20-acetyloxy-21-[2-[[amino-(propan-2-ylamino)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,20R,21R)-20-acetyloxy-21-[2-[[amino-(propan-2-ylamino)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: 140521931
• Molecular Formula: C38H63N3O6
• Molecular Weight: 657.94 g/mol
• Exact Mass: 657.47
• IUPAC Name: (1R,5S,6R,7R,10R,11R,20R,21R)-20-acetyloxy-21-[2-[[amino-(propan-2-ylamino)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@@]23COCC(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
• InChI: InChI=1S/C38H63N3O6/c1-22(2)24(5)34(7)15-16-36(9)26-11-12-29-35(8)20-45-21-38(29,27(26)13-14-37(36,10)30(34)32(43)44)19-28(47-25(6)42)31(35)46-18-17-40-33(39)41-23(3)4/h13,22-24,26,28-31H,11-12,14-21H2,1-10H3,(H,43,44)(H3,39,40,41)/t24-,26+,28-,29?,30-,31+,34-,35?,36-,37+,38+/m1/s1
• InChIKey: BOAJDASSMOWSJN-DTJVJOQLSA-N
• XLogP: 6.20
• TPSA: 132.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.94
LogP ≤ 5	6.20
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,20R,21R)-20-acetyloxy-21-[2-[[amino-(propan-2-ylamino)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,20R,21R)-20-acetyloxy-21-[2-[[amino-(propan-2-ylamino)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 140521931) is (1R,5S,6R,7R,10R,11R,20R,21R)-20-acetyloxy-21-[2-[[amino-(propan-2-ylamino)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,20R,21R)-20-acetyloxy-21-[2-[[amino-(propan-2-ylamino)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,20R,21R)-20-acetyloxy-21-[2-[[amino-(propan-2-ylamino)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@@]23COCC(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.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,20R,21R)-20-acetyloxy-21-[2-[[amino-(propan-2-ylamino)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 BOAJDASSMOWSJN-DTJVJOQLSA-N. The full InChI is InChI=1S/C38H63N3O6/c1-22(2)24(5)34(7)15-16-36(9)26-11-12-29-35(8)20-45-21-38(29,27(26)13-14-37(36,10)30(34)32(43)44)19-28(47-25(6)42)31(35)46-18-17-40-33(39)41-23(3)4/h13,22-24,26,28-31H,11-12,14-21H2,1-10H3,(H,43,44)(H3,39,40,41)/t24-,26+,28-,29?,30-,31+,34-,35?,36-,37+,38+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,20R,21R)-20-acetyloxy-21-[2-[[amino-(propan-2-ylamino)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,20R,21R)-20-acetyloxy-21-[2-[[amino-(propan-2-ylamino)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 657.94 g/mol, XLogP of 6.20, 9 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,20R,21R)-20-acetyloxy-21-[2-[[amino-(propan-2-ylamino)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 140521931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).