(1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]hexanoyl]oxy-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

C43H69N3O10 — CID 25259868

About (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]hexanoyl]oxy-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,14R,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]hexanoyl]oxy-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 25259868) has the molecular formula C43H69N3O10 and a molecular weight of 788.04 g/mol. Its IUPAC name is (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]hexanoyl]oxy-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,14R,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]hexanoyl]oxy-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: 25259868
• Molecular Formula: C43H69N3O10
• Molecular Weight: 788.04 g/mol
• Exact Mass: 787.50
• IUPAC Name: (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]hexanoyl]oxy-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: COC(=O)C(C)NC(=O)NCCCCC(N)C(=O)O[C@H]1[C@H](OC(C)=O)C[C@@]23COC[C@@]1(C)[C@@H]2CC[C@H]1C3=CC[C@@]2(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]12C
• InChI: InChI=1S/C43H69N3O10/c1-24(2)25(3)39(6)18-19-41(8)28-14-15-32-40(7)22-54-23-43(32,29(28)16-17-42(41,9)33(39)35(48)49)21-31(55-27(5)47)34(40)56-37(51)30(44)13-11-12-20-45-38(52)46-26(4)36(50)53-10/h16,24-26,28,30-34H,11-15,17-23,44H2,1-10H3,(H,48,49)(H2,45,46,52)/t25-,26?,28+,30?,31-,32+,33-,34+,39-,40+,41-,42+,43+/m1/s1
• InChIKey: CPCNDXIKIVEKRS-VJBLHDHISA-N
• XLogP: 5.78
• TPSA: 192.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.04
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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,14R,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]hexanoyl]oxy-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,14R,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]hexanoyl]oxy-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 25259868) is (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]hexanoyl]oxy-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,14R,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]hexanoyl]oxy-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,14R,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]hexanoyl]oxy-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 COC(=O)C(C)NC(=O)NCCCCC(N)C(=O)O[C@H]1[C@H](OC(C)=O)C[C@@]23COC[C@@]1(C)[C@@H]2CC[C@H]1C3=CC[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,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]hexanoyl]oxy-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 CPCNDXIKIVEKRS-VJBLHDHISA-N. The full InChI is InChI=1S/C43H69N3O10/c1-24(2)25(3)39(6)18-19-41(8)28-14-15-32-40(7)22-54-23-43(32,29(28)16-17-42(41,9)33(39)35(48)49)21-31(55-27(5)47)34(40)56-37(51)30(44)13-11-12-20-45-38(52)46-26(4)36(50)53-10/h16,24-26,28,30-34H,11-15,17-23,44H2,1-10H3,(H,48,49)(H2,45,46,52)/t25-,26?,28+,30?,31-,32+,33-,34+,39-,40+,41-,42+,43+/m1/s1.

What are the key properties of (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]hexanoyl]oxy-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,14R,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]hexanoyl]oxy-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 788.04 g/mol, XLogP of 5.78, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-amino-6-[(1-methoxy-1-oxopropan-2-yl)carbamoylamino]hexanoyl]oxy-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 25259868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).