benzyl 3-[(E)-[(2R,3S,4R,5S,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-12,14-dioxo-oxacyclotetradec-6-ylidene]amino]oxypiperidine-1-carboxylate

C43H69N3O12 — CID 11821054

IUPACbenzyl 3-[(E)-[(2R,3S,4R,5S,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-12,14-dioxo-oxacyclotetradec-6-ylidene]amino]oxypiperidine-1-carboxylate
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC2CCCN(C(=O)OCc3ccccc3)C2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C43H69N3O12/c1-12-33-43(8,52)37(49)27(4)34(44-58-31-19-16-20-46(23-31)41(51)54-24-30-17-14-13-15-18-30)25(2)22-42(7,53-11)38(28(5)35(47)29(6)39(50)56-33)57-40-36(48)32(45(9)10)21-26(3)55-40/h13-15,17-18,25-29,31-33,36-38,40,48-49,52H,12,16,19-24H2,1-11H3/b44-34+/t25-,26-,27+,28+,29-,31?,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1
InChIKeyXTIPFGOWKMAPRC-SPKAJNPXSA-N
MW820.03 g/mol
LogP4.33
Rot. Bonds9

About benzyl 3-[(E)-[(2R,3S,4R,5S,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-12,14-dioxo-oxacyclotetradec-6-ylidene]amino]oxypiperidine-1-carboxylate

benzyl 3-[(E)-[(2R,3S,4R,5S,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-12,14-dioxo-oxacyclotetradec-6-ylidene]amino]oxypiperidine-1-carboxylate (PubChem CID 11821054) has the molecular formula C43H69N3O12 and a molecular weight of 820.03 g/mol. Its IUPAC name is benzyl 3-[(E)-[(2R,3S,4R,5S,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-12,14-dioxo-oxacyclotetradec-6-ylidene]amino]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(E)-[(2R,3S,4R,5S,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-12,14-dioxo-oxacyclotetradec-6-ylidene]amino]oxypiperidine-1-carboxylate
PubChem CID11821054
Molecular FormulaC43H69N3O12
Molecular Weight820.03 g/mol
Exact Mass819.49
IUPAC Namebenzyl 3-[(E)-[(2R,3S,4R,5S,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-12,14-dioxo-oxacyclotetradec-6-ylidene]amino]oxypiperidine-1-carboxylate
SMILESCC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC2CCCN(C(=O)OCc3ccccc3)C2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIInChI=1S/C43H69N3O12/c1-12-33-43(8,52)37(49)27(4)34(44-58-31-19-16-20-46(23-31)41(51)54-24-30-17-14-13-15-18-30)25(2)22-42(7,53-11)38(28(5)35(47)29(6)39(50)56-33)57-40-36(48)32(45(9)10)21-26(3)55-40/h13-15,17-18,25-29,31-33,36-38,40,48-49,52H,12,16,19-24H2,1-11H3/b44-34+/t25-,26-,27+,28+,29-,31?,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1
InChIKeyXTIPFGOWKMAPRC-SPKAJNPXSA-N
XLogP4.33
TPSA186.12 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.03
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl 3-[(E)-[(2R,3S,4R,5S,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-12,14-dioxo-oxacyclotetradec-6-ylidene]amino]oxypiperidine-1-carboxylate 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 benzyl 3-[(E)-[(2R,3S,4R,5S,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-12,14-dioxo-oxacyclotetradec-6-ylidene]amino]oxypiperidine-1-carboxylate?
The IUPAC name of benzyl 3-[(E)-[(2R,3S,4R,5S,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-12,14-dioxo-oxacyclotetradec-6-ylidene]amino]oxypiperidine-1-carboxylate (CID 11821054) is benzyl 3-[(E)-[(2R,3S,4R,5S,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-12,14-dioxo-oxacyclotetradec-6-ylidene]amino]oxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[(E)-[(2R,3S,4R,5S,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-12,14-dioxo-oxacyclotetradec-6-ylidene]amino]oxypiperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[(E)-[(2R,3S,4R,5S,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-12,14-dioxo-oxacyclotetradec-6-ylidene]amino]oxypiperidine-1-carboxylate is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OC2CCCN(C(=O)OCc3ccccc3)C2)[C@H](C)[C@@H](O)[C@]1(C)O.
What is the InChIKey of benzyl 3-[(E)-[(2R,3S,4R,5S,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-12,14-dioxo-oxacyclotetradec-6-ylidene]amino]oxypiperidine-1-carboxylate?
The InChIKey is XTIPFGOWKMAPRC-SPKAJNPXSA-N. The full InChI is InChI=1S/C43H69N3O12/c1-12-33-43(8,52)37(49)27(4)34(44-58-31-19-16-20-46(23-31)41(51)54-24-30-17-14-13-15-18-30)25(2)22-42(7,53-11)38(28(5)35(47)29(6)39(50)56-33)57-40-36(48)32(45(9)10)21-26(3)55-40/h13-15,17-18,25-29,31-33,36-38,40,48-49,52H,12,16,19-24H2,1-11H3/b44-34+/t25-,26-,27+,28+,29-,31?,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1.
What are the key properties of benzyl 3-[(E)-[(2R,3S,4R,5S,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-12,14-dioxo-oxacyclotetradec-6-ylidene]amino]oxypiperidine-1-carboxylate?
benzyl 3-[(E)-[(2R,3S,4R,5S,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-12,14-dioxo-oxacyclotetradec-6-ylidene]amino]oxypiperidine-1-carboxylate has a molecular weight of 820.03 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(E)-[(2R,3S,4R,5S,7R,9R,10R,11R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4-dihydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-12,14-dioxo-oxacyclotetradec-6-ylidene]amino]oxypiperidine-1-carboxylate is sourced from PubChem (CID 11821054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).