N-[(E,4S,5R,9R,10R,11R)-11-[(2S,3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21R,23R,24S,25R,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide

C54H87NO15 — CID 162881134

IUPACN-[(E,4S,5R,9R,10R,11R)-11-[(2S,3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21R,23R,24S,25R,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide
SMILESCO[C@@H]([C@@H](C)[C@H]1OC(=O)/C=C/C=C(\C)C[C@@H](OC)[C@@H](OC)C2=CC(=O)O[C@H]([C@@H](C)[C@H](OC)C[C@@H](OC)/C=C/[C@H](C)[C@@H](O)C[C@@H](OC)/C=C/[C@@H]1C)[C@H]2O)[C@H](C)CCC(=O)[C@H](C)[C@H](C/C=C/N(C)C=O)OC
InChIInChI=1S/C54H87NO15/c1-33-18-16-20-48(59)69-52(39(7)51(67-14)35(3)23-26-43(57)37(5)45(64-11)19-17-27-55(8)32-56)36(4)22-25-40(62-9)29-44(58)34(2)21-24-41(63-10)30-46(65-12)38(6)53-50(61)42(31-49(60)70-53)54(68-15)47(28-33)66-13/h16-18,20-22,24-25,27,31-32,34-41,44-47,50-54,58,61H,19,23,26,28-30H2,1-15H3/b20-16+,24-21+,25-22+,27-17+,33-18+/t34-,35+,36-,37-,38-,39+,40-,41-,44-,45-,46+,47+,50-,51+,52-,53+,54-/m0/s1
InChIKeyGIEXXWAAMFTZSN-WWJQNCEHSA-N
MW990.28 g/mol
LogP6.53
Rot. Bonds19

About N-[(E,4S,5R,9R,10R,11R)-11-[(2S,3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21R,23R,24S,25R,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide

N-[(E,4S,5R,9R,10R,11R)-11-[(2S,3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21R,23R,24S,25R,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide (PubChem CID 162881134) has the molecular formula C54H87NO15 and a molecular weight of 990.28 g/mol. Its IUPAC name is N-[(E,4S,5R,9R,10R,11R)-11-[(2S,3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21R,23R,24S,25R,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide.

Molecular Properties

Compound NameN-[(E,4S,5R,9R,10R,11R)-11-[(2S,3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21R,23R,24S,25R,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide
PubChem CID162881134
Molecular FormulaC54H87NO15
Molecular Weight990.28 g/mol
Exact Mass989.61
IUPAC NameN-[(E,4S,5R,9R,10R,11R)-11-[(2S,3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21R,23R,24S,25R,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide
SMILESCO[C@@H]([C@@H](C)[C@H]1OC(=O)/C=C/C=C(\C)C[C@@H](OC)[C@@H](OC)C2=CC(=O)O[C@H]([C@@H](C)[C@H](OC)C[C@@H](OC)/C=C/[C@H](C)[C@@H](O)C[C@@H](OC)/C=C/[C@@H]1C)[C@H]2O)[C@H](C)CCC(=O)[C@H](C)[C@H](C/C=C/N(C)C=O)OC
InChIInChI=1S/C54H87NO15/c1-33-18-16-20-48(59)69-52(39(7)51(67-14)35(3)23-26-43(57)37(5)45(64-11)19-17-27-55(8)32-56)36(4)22-25-40(62-9)29-44(58)34(2)21-24-41(63-10)30-46(65-12)38(6)53-50(61)42(31-49(60)70-53)54(68-15)47(28-33)66-13/h16-18,20-22,24-25,27,31-32,34-41,44-47,50-54,58,61H,19,23,26,28-30H2,1-15H3/b20-16+,24-21+,25-22+,27-17+,33-18+/t34-,35+,36-,37-,38-,39+,40-,41-,44-,45-,46+,47+,50-,51+,52-,53+,54-/m0/s1
InChIKeyGIEXXWAAMFTZSN-WWJQNCEHSA-N
XLogP6.53
TPSA195.05 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.28
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[(E,4S,5R,9R,10R,11R)-11-[(2S,3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21R,23R,24S,25R,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide with MolForge

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Related Compounds

N-[11-(18,30-dihydroxy-2,3,16,22,24-pentamethoxy-5,13,19,25-tetramethyl-10,28-dioxo-6,11,27-trioxatricyclo[24.3.1.05,7]triaconta-1(29),8,14,20-tetraen-12-yl)-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide
CID 4270244
N-[(E,4S,5R,9R,10R,11R)-11-[(3S,5E,7E,11S,12S,13E,15R,17R,18S,19E,21R,23R,24S,25S)-17-hydroxy-3,15,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide
CID 163080925
N-[(E,4R,5R,9S,10S,11S)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-enyl]-N-methylformamide
CID 5289284
(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23R,24R,25R)-11-[(2S,3S,4S,8R,9R)-3,9-dimethoxy-4,8-dimethyl-7-oxoundecan-2-yl]-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaene-9,27-dione
CID 135569760
N-[(E,4R,5R,9S,10S,11S)-4,10-dimethoxy-11-[(2S,4S,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide
CID 78350442
N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4R,5S,7R,8S,9R,12E,14E,17S,19R)-17-hydroxy-3,5,7-trimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide
CID 10328022
N-[(E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4R,5S,7R,8S,9R,12E,14E,17R,19R)-17-hydroxy-3,5,7-trimethoxy-4,8,14-trimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide
CID 177407492
N-[(E,3R,4R,5R,9S,10S,11S)-11-[(1S,3S,4R,5S,7R,8S,9R,12E,14E,16S,17R,19R)-16,17-dihydroxy-4-(hydroxymethyl)-3,5,7-trimethoxy-8,14-dimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide
CID 155802123
N-[(E,3R,4R,5R,9S,11S)-10-hydroxy-11-[(1S,3S,4R,5S,7R,8S,9R,12E,14E,17S)-17-hydroxy-4-(hydroxymethyl)-3,5,7-trimethoxy-8,14-dimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide
CID 162983632
N-[10-hydroxy-11-[16-hydroxy-4-(hydroxymethyl)-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxo-10,23-dioxabicyclo[17.3.1]tricosa-12,14,20-trien-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide
CID 72739230
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
N-[(E,4R,5R,9S,10S)-11-[(10S,11R,14S,16S,20S,21R,24Z)-14-amino-16-hydroxy-10-methoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-20-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-enyl]-N-methylformamide
CID 163187628

Frequently Asked Questions

What is the IUPAC name of N-[(E,4S,5R,9R,10R,11R)-11-[(2S,3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21R,23R,24S,25R,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide?
The IUPAC name of N-[(E,4S,5R,9R,10R,11R)-11-[(2S,3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21R,23R,24S,25R,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide (CID 162881134) is N-[(E,4S,5R,9R,10R,11R)-11-[(2S,3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21R,23R,24S,25R,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide.
What is the SMILES notation for N-[(E,4S,5R,9R,10R,11R)-11-[(2S,3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21R,23R,24S,25R,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide?
The canonical SMILES for N-[(E,4S,5R,9R,10R,11R)-11-[(2S,3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21R,23R,24S,25R,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide is CO[C@@H]([C@@H](C)[C@H]1OC(=O)/C=C/C=C(\C)C[C@@H](OC)[C@@H](OC)C2=CC(=O)O[C@H]([C@@H](C)[C@H](OC)C[C@@H](OC)/C=C/[C@H](C)[C@@H](O)C[C@@H](OC)/C=C/[C@@H]1C)[C@H]2O)[C@H](C)CCC(=O)[C@H](C)[C@H](C/C=C/N(C)C=O)OC.
What is the InChIKey of N-[(E,4S,5R,9R,10R,11R)-11-[(2S,3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21R,23R,24S,25R,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide?
The InChIKey is GIEXXWAAMFTZSN-WWJQNCEHSA-N. The full InChI is InChI=1S/C54H87NO15/c1-33-18-16-20-48(59)69-52(39(7)51(67-14)35(3)23-26-43(57)37(5)45(64-11)19-17-27-55(8)32-56)36(4)22-25-40(62-9)29-44(58)34(2)21-24-41(63-10)30-46(65-12)38(6)53-50(61)42(31-49(60)70-53)54(68-15)47(28-33)66-13/h16-18,20-22,24-25,27,31-32,34-41,44-47,50-54,58,61H,19,23,26,28-30H2,1-15H3/b20-16+,24-21+,25-22+,27-17+,33-18+/t34-,35+,36-,37-,38-,39+,40-,41-,44-,45-,46+,47+,50-,51+,52-,53+,54-/m0/s1.
What are the key properties of N-[(E,4S,5R,9R,10R,11R)-11-[(2S,3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21R,23R,24S,25R,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide?
N-[(E,4S,5R,9R,10R,11R)-11-[(2S,3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21R,23R,24S,25R,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide has a molecular weight of 990.28 g/mol, XLogP of 6.53, 19 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,4S,5R,9R,10R,11R)-11-[(2S,3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21R,23R,24S,25R,29S)-17,29-dihydroxy-2,3,15,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide is sourced from PubChem (CID 162881134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).