N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,16S,17R,19R)-3,16-dihydroxy-5,7,17-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide

C45H73NO13 — CID 163188409

About N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,16S,17R,19R)-3,16-dihydroxy-5,7,17-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide

N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,16S,17R,19R)-3,16-dihydroxy-5,7,17-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide (PubChem CID 163188409) has the molecular formula C45H73NO13 and a molecular weight of 836.07 g/mol. Its IUPAC name is N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,16S,17R,19R)-3,16-dihydroxy-5,7,17-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide.

Molecular Properties

• Compound Name: N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,16S,17R,19R)-3,16-dihydroxy-5,7,17-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide
• PubChem CID: 163188409
• Molecular Formula: C45H73NO13
• Molecular Weight: 836.07 g/mol
• Exact Mass: 835.51
• IUPAC Name: N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,16S,17R,19R)-3,16-dihydroxy-5,7,17-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide
• SMILES: 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@H](O)[C@H](OC)C[C@@H]2C=CC[C@@H](C[C@H](O)[C@@]3(CO3)[C@@H](OC)C[C@@H](OC)[C@@H]1C)O2
• InChI: InChI=1S/C45H73NO13/c1-27-15-18-41(51)59-44(32(6)42(52)28(2)16-17-35(48)30(4)43(56-11)29(3)19-20-46(7)26-47)31(5)37(53-8)24-40(55-10)45(25-57-45)39(50)23-34-14-12-13-33(58-34)22-38(54-9)36(49)21-27/h12-13,15,18-21,26,28-34,36-40,42-44,49-50,52H,14,16-17,22-25H2,1-11H3/b18-15+,20-19+,27-21+/t28-,29+,30-,31-,32-,33-,34-,36-,37+,38+,39-,40-,42-,43+,44-,45-/m0/s1
• InChIKey: REUYTMKASWACIB-YRCXACEXSA-N
• XLogP: 4.34
• TPSA: 183.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.07
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,16S,17R,19R)-3,16-dihydroxy-5,7,17-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide?

The IUPAC name of N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,16S,17R,19R)-3,16-dihydroxy-5,7,17-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide (CID 163188409) is N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,16S,17R,19R)-3,16-dihydroxy-5,7,17-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-10-hydroxy-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)-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,16S,17R,19R)-3,16-dihydroxy-5,7,17-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide?

The canonical SMILES for N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,16S,17R,19R)-3,16-dihydroxy-5,7,17-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-10-hydroxy-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@H](O)[C@H](OC)C[C@@H]2C=CC[C@@H](C[C@H](O)[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)-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,16S,17R,19R)-3,16-dihydroxy-5,7,17-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide?

The InChIKey is REUYTMKASWACIB-YRCXACEXSA-N. The full InChI is InChI=1S/C45H73NO13/c1-27-15-18-41(51)59-44(32(6)42(52)28(2)16-17-35(48)30(4)43(56-11)29(3)19-20-46(7)26-47)31(5)37(53-8)24-40(55-10)45(25-57-45)39(50)23-34-14-12-13-33(58-34)22-38(54-9)36(49)21-27/h12-13,15,18-21,26,28-34,36-40,42-44,49-50,52H,14,16-17,22-25H2,1-11H3/b18-15+,20-19+,27-21+/t28-,29+,30-,31-,32-,33-,34-,36-,37+,38+,39-,40-,42-,43+,44-,45-/m0/s1.

What are the key properties of N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,16S,17R,19R)-3,16-dihydroxy-5,7,17-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide?

N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,16S,17R,19R)-3,16-dihydroxy-5,7,17-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide has a molecular weight of 836.07 g/mol, XLogP of 4.34, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4S,5S,7R,8S,9R,12E,14E,16S,17R,19R)-3,16-dihydroxy-5,7,17-trimethoxy-8,14-dimethyl-11-oxospiro[10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-triene-4,2'-oxirane]-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide is sourced from PubChem (CID 163188409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).