(1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-(diaminomethylideneamino)ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

C35H55N3O7 — CID 140521928

About (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-(diaminomethylideneamino)ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

(1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-(diaminomethylideneamino)ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (PubChem CID 140521928) has the molecular formula C35H55N3O7 and a molecular weight of 629.84 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-(diaminomethylideneamino)ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-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,14R,20R,21R)-20-acetyloxy-21-[2-(diaminomethylideneamino)ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
• PubChem CID: 140521928
• Molecular Formula: C35H55N3O7
• Molecular Weight: 629.84 g/mol
• Exact Mass: 629.40
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-(diaminomethylideneamino)ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-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)([C@H]1OCCN=C(N)N)[C@@H]2CC[C@H]1C3=CC(=O)[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C
• InChI: InChI=1S/C35H55N3O7/c1-19(2)20(3)31(5)11-12-33(7)22-9-10-25-32(6)17-43-18-35(25,23(22)15-26(40)34(33,8)27(31)29(41)42)16-24(45-21(4)39)28(32)44-14-13-38-30(36)37/h15,19-20,22,24-25,27-28H,9-14,16-18H2,1-8H3,(H,41,42)(H4,36,37,38)/t20-,22+,24-,25+,27-,28+,31-,32?,33-,34+,35+/m1/s1
• InChIKey: QXSODBONNOMTTB-ILJJWLKISA-N
• XLogP: 4.34
• TPSA: 163.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.84
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-(diaminomethylideneamino)ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-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,14R,20R,21R)-20-acetyloxy-21-[2-(diaminomethylideneamino)ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid (CID 140521928) is (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-(diaminomethylideneamino)ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-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,14R,20R,21R)-20-acetyloxy-21-[2-(diaminomethylideneamino)ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-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,14R,20R,21R)-20-acetyloxy-21-[2-(diaminomethylideneamino)ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-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)([C@H]1OCCN=C(N)N)[C@@H]2CC[C@H]1C3=CC(=O)[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C.

What is the InChIKey of (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-(diaminomethylideneamino)ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

The InChIKey is QXSODBONNOMTTB-ILJJWLKISA-N. The full InChI is InChI=1S/C35H55N3O7/c1-19(2)20(3)31(5)11-12-33(7)22-9-10-25-32(6)17-43-18-35(25,23(22)15-26(40)34(33,8)27(31)29(41)42)16-24(45-21(4)39)28(32)44-14-13-38-30(36)37/h15,19-20,22,24-25,27-28H,9-14,16-18H2,1-8H3,(H,41,42)(H4,36,37,38)/t20-,22+,24-,25+,27-,28+,31-,32?,33-,34+,35+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-(diaminomethylideneamino)ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid?

(1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-(diaminomethylideneamino)ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid has a molecular weight of 629.84 g/mol, XLogP of 4.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R,7R,10R,11R,14R,20R,21R)-20-acetyloxy-21-[2-(diaminomethylideneamino)ethoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-4-oxo-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid is sourced from PubChem (CID 140521928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).