(1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-(2,3-diaminopropanoylamino)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

C37H61N3O7 — CID 87186139

IUPAC(1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-(2,3-diaminopropanoylamino)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
SMILESCC(=O)O[C@@H]1C[C@]23COC[C@@](C)([C@@H]2CC[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]1OCCNC(=O)C(N)CN
InChIInChI=1S/C37H61N3O7/c1-21(2)22(3)33(5)13-14-35(7)24-9-10-28-34(6)19-45-20-37(28,25(24)11-12-36(35,8)29(33)32(43)44)17-27(47-23(4)41)30(34)46-16-15-40-31(42)26(39)18-38/h11,21-22,24,26-30H,9-10,12-20,38-39H2,1-8H3,(H,40,42)(H,43,44)/t22-,24+,26?,27-,28+,29-,30+,33-,34+,35-,36+,37-/m1/s1
InChIKeyUPKVXASDSMQMDX-VCBVOGFZSA-N
MW659.91 g/mol
LogP4.29
Rot. Bonds10

About (1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-(2,3-diaminopropanoylamino)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

(1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-(2,3-diaminopropanoylamino)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 87186139) has the molecular formula C37H61N3O7 and a molecular weight of 659.91 g/mol. Its IUPAC name is (1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-(2,3-diaminopropanoylamino)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(1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-(2,3-diaminopropanoylamino)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 CID87186139
Molecular FormulaC37H61N3O7
Molecular Weight659.91 g/mol
Exact Mass659.45
IUPAC Name(1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-(2,3-diaminopropanoylamino)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
SMILESCC(=O)O[C@@H]1C[C@]23COC[C@@](C)([C@@H]2CC[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]1OCCNC(=O)C(N)CN
InChIInChI=1S/C37H61N3O7/c1-21(2)22(3)33(5)13-14-35(7)24-9-10-28-34(6)19-45-20-37(28,25(24)11-12-36(35,8)29(33)32(43)44)17-27(47-23(4)41)30(34)46-16-15-40-31(42)26(39)18-38/h11,21-22,24,26-30H,9-10,12-20,38-39H2,1-8H3,(H,40,42)(H,43,44)/t22-,24+,26?,27-,28+,29-,30+,33-,34+,35-,36+,37-/m1/s1
InChIKeyUPKVXASDSMQMDX-VCBVOGFZSA-N
XLogP4.29
TPSA163.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.91
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-(2,3-diaminopropanoylamino)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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-(2,3-diaminopropanoylamino)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 (1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-(2,3-diaminopropanoylamino)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 87186139) is (1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-(2,3-diaminopropanoylamino)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 (1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-(2,3-diaminopropanoylamino)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 (1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-(2,3-diaminopropanoylamino)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)([C@@H]2CC[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]1OCCNC(=O)C(N)CN.
What is the InChIKey of (1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-(2,3-diaminopropanoylamino)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 UPKVXASDSMQMDX-VCBVOGFZSA-N. The full InChI is InChI=1S/C37H61N3O7/c1-21(2)22(3)33(5)13-14-35(7)24-9-10-28-34(6)19-45-20-37(28,25(24)11-12-36(35,8)29(33)32(43)44)17-27(47-23(4)41)30(34)46-16-15-40-31(42)26(39)18-38/h11,21-22,24,26-30H,9-10,12-20,38-39H2,1-8H3,(H,40,42)(H,43,44)/t22-,24+,26?,27-,28+,29-,30+,33-,34+,35-,36+,37-/m1/s1.
What are the key properties of (1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-(2,3-diaminopropanoylamino)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?
(1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-(2,3-diaminopropanoylamino)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 659.91 g/mol, XLogP of 4.29, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,7R,10R,11R,14R,15R,20R,21R)-20-acetyloxy-21-[2-(2,3-diaminopropanoylamino)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 87186139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).