N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,17S,19R)-17-hydroxy-3,5,7-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide

C45H73NO12 — CID 10079145

IUPACN-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,17S,19R)-17-hydroxy-3,5,7-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide
SMILESCO[C@H]([C@H](C)/C=C/N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]2C=CC[C@@H](C[C@H](OC)[C@@]3(CO3)[C@@H](OC)C[C@@H](OC)[C@@H]1C)O2
InChIInChI=1S/C45H73NO12/c1-28-15-18-34(48)23-35-13-12-14-36(57-35)24-39(53-9)45(26-56-45)40(54-10)25-38(52-8)32(5)44(58-41(50)20-16-28)33(6)42(51)29(2)17-19-37(49)31(4)43(55-11)30(3)21-22-46(7)27-47/h12-13,15-16,20-22,27,29-36,38-40,42-44,48,51H,14,17-19,23-26H2,1-11H3/b20-16+,22-21+,28-15+/t29-,30+,31-,32-,33-,34-,35-,36-,38+,39-,40-,42-,43+,44-,45-/m0/s1
InChIKeyLGYQYCWMQRMLJJ-DAAXTDNESA-N
MW820.07 g/mol
LogP5.37
Rot. Bonds16

About N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,17S,19R)-17-hydroxy-3,5,7-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide

N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,17S,19R)-17-hydroxy-3,5,7-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide (PubChem CID 10079145) has the molecular formula C45H73NO12 and a molecular weight of 820.07 g/mol. Its IUPAC name is N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,17S,19R)-17-hydroxy-3,5,7-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide.

Molecular Properties

Compound NameN-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,17S,19R)-17-hydroxy-3,5,7-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide
PubChem CID10079145
Molecular FormulaC45H73NO12
Molecular Weight820.07 g/mol
Exact Mass819.51
IUPAC NameN-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,17S,19R)-17-hydroxy-3,5,7-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide
SMILESCO[C@H]([C@H](C)/C=C/N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]2C=CC[C@@H](C[C@H](OC)[C@@]3(CO3)[C@@H](OC)C[C@@H](OC)[C@@H]1C)O2
InChIInChI=1S/C45H73NO12/c1-28-15-18-34(48)23-35-13-12-14-36(57-35)24-39(53-9)45(26-56-45)40(54-10)25-38(52-8)32(5)44(58-41(50)20-16-28)33(6)42(51)29(2)17-19-37(49)31(4)43(55-11)30(3)21-22-46(7)27-47/h12-13,15-16,20-22,27,29-36,38-40,42-44,48,51H,14,17-19,23-26H2,1-11H3/b20-16+,22-21+,28-15+/t29-,30+,31-,32-,33-,34-,35-,36-,38+,39-,40-,42-,43+,44-,45-/m0/s1
InChIKeyLGYQYCWMQRMLJJ-DAAXTDNESA-N
XLogP5.37
TPSA162.82 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.07
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,17S,19R)-17-hydroxy-3,5,7-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide 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 N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,17S,19R)-17-hydroxy-3,5,7-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide?
The IUPAC name of N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,17S,19R)-17-hydroxy-3,5,7-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide (CID 10079145) is N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,17S,19R)-17-hydroxy-3,5,7-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide.
What is the SMILES notation for N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,17S,19R)-17-hydroxy-3,5,7-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide?
The canonical SMILES for N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,17S,19R)-17-hydroxy-3,5,7-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide is CO[C@H]([C@H](C)/C=C/N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]2C=CC[C@@H](C[C@H](OC)[C@@]3(CO3)[C@@H](OC)C[C@@H](OC)[C@@H]1C)O2.
What is the InChIKey of N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,17S,19R)-17-hydroxy-3,5,7-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide?
The InChIKey is LGYQYCWMQRMLJJ-DAAXTDNESA-N. The full InChI is InChI=1S/C45H73NO12/c1-28-15-18-34(48)23-35-13-12-14-36(57-35)24-39(53-9)45(26-56-45)40(54-10)25-38(52-8)32(5)44(58-41(50)20-16-28)33(6)42(51)29(2)17-19-37(49)31(4)43(55-11)30(3)21-22-46(7)27-47/h12-13,15-16,20-22,27,29-36,38-40,42-44,48,51H,14,17-19,23-26H2,1-11H3/b20-16+,22-21+,28-15+/t29-,30+,31-,32-,33-,34-,35-,36-,38+,39-,40-,42-,43+,44-,45-/m0/s1.
What are the key properties of N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,17S,19R)-17-hydroxy-3,5,7-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide?
N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,17S,19R)-17-hydroxy-3,5,7-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide has a molecular weight of 820.07 g/mol, XLogP of 5.37, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,17S,19R)-17-hydroxy-3,5,7-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide is sourced from PubChem (CID 10079145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).