N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-prop-1-ynoxybenzamide

C44H57N7O17 — CID 91571103

IUPACN-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-prop-1-ynoxybenzamide
SMILESCC#COc1ccc(C(=O)N[C@H]2C[C@@H](O)[C@@H](O)NC(=O)[C@@H]3[C@@H](O)[C@@H](C)CN3C(=O)[C@H](C(C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c3ccc(O)cc3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)O)NC2=O)cc1
InChIInChI=1S/C44H57N7O17/c1-5-14-68-26-12-8-23(9-13-26)37(60)45-27-16-29(56)40(63)49-42(65)33-34(57)19(2)17-51(33)44(67)31(21(4)53)47-41(64)32(36(59)35(58)22-6-10-24(54)11-7-22)48-39(62)28-15-25(55)18-50(28)43(66)30(20(3)52)46-38(27)61/h6-13,19-21,25,27-36,40,52-59,63H,15-18H2,1-4H3,(H,45,60)(H,46,61)(H,47,64)(H,48,62)(H,49,65)/t19-,20?,21?,25+,27-,28-,29+,30-,31-,32-,33-,34-,35-,36-,40+/m0/s1
InChIKeyLMWSJEWQDNUMTD-IJBPZOEOSA-N
MW955.97 g/mol
LogP-5.47
Rot. Bonds8

About N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-prop-1-ynoxybenzamide

N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-prop-1-ynoxybenzamide (PubChem CID 91571103) has the molecular formula C44H57N7O17 and a molecular weight of 955.97 g/mol. Its IUPAC name is N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-prop-1-ynoxybenzamide.

Molecular Properties

Compound NameN-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-prop-1-ynoxybenzamide
PubChem CID91571103
Molecular FormulaC44H57N7O17
Molecular Weight955.97 g/mol
Exact Mass955.38
IUPAC NameN-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-prop-1-ynoxybenzamide
SMILESCC#COc1ccc(C(=O)N[C@H]2C[C@@H](O)[C@@H](O)NC(=O)[C@@H]3[C@@H](O)[C@@H](C)CN3C(=O)[C@H](C(C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c3ccc(O)cc3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)O)NC2=O)cc1
InChIInChI=1S/C44H57N7O17/c1-5-14-68-26-12-8-23(9-13-26)37(60)45-27-16-29(56)40(63)49-42(65)33-34(57)19(2)17-51(33)44(67)31(21(4)53)47-41(64)32(36(59)35(58)22-6-10-24(54)11-7-22)48-39(62)28-15-25(55)18-50(28)43(66)30(20(3)52)46-38(27)61/h6-13,19-21,25,27-36,40,52-59,63H,15-18H2,1-4H3,(H,45,60)(H,46,61)(H,47,64)(H,48,62)(H,49,65)/t19-,20?,21?,25+,27-,28-,29+,30-,31-,32-,33-,34-,35-,36-,40+/m0/s1
InChIKeyLMWSJEWQDNUMTD-IJBPZOEOSA-N
XLogP-5.47
TPSA377.42 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500955.97
LogP ≤ 5-5.47
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-prop-1-ynoxybenzamide with MolForge

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Related Compounds

4-(4-butoxyphenyl)-N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]benzamide
CID 10328724
N-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-6-[(1R,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
CID 154701576
N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-(2-pentoxyethoxy)benzamide
CID 15965948
N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]benzamide
CID 15966964
N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(2-phenylethynyl)phenyl]benzamide
CID 10102654
N-[(11R,20R,21R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-hexylphenyl)phenyl]benzamide
CID 87277186
[4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-15-[(1S)-1-hydroxyethyl]-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] 4-[4-(4-pentoxyphenyl)phenyl]benzoate
CID 169445465
[4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] dihydrogen phosphate
CID 10011615
N-[(11R,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-21-(1,3-dihydroxypropan-2-ylamino)-11,20,25-trihydroxy-3-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-15-propan-2-yl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
CID 130242167
[4-[1,2-dihydroxy-2-[11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl]phosphonic acid
CID 59116513
2-[[(11R,18S,20R,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-21-yl]oxy]ethyl-trimethylazanium
CID 130241534
sodium [4-[(1S,2S)-1,2-dihydroxy-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26R)-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]ethyl]phenyl] hydrogen phosphate
CID 23690237

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-prop-1-ynoxybenzamide?
The IUPAC name of N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-prop-1-ynoxybenzamide (CID 91571103) is N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-prop-1-ynoxybenzamide.
What is the SMILES notation for N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-prop-1-ynoxybenzamide?
The canonical SMILES for N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-prop-1-ynoxybenzamide is CC#COc1ccc(C(=O)N[C@H]2C[C@@H](O)[C@@H](O)NC(=O)[C@@H]3[C@@H](O)[C@@H](C)CN3C(=O)[C@H](C(C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c3ccc(O)cc3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)O)NC2=O)cc1.
What is the InChIKey of N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-prop-1-ynoxybenzamide?
The InChIKey is LMWSJEWQDNUMTD-IJBPZOEOSA-N. The full InChI is InChI=1S/C44H57N7O17/c1-5-14-68-26-12-8-23(9-13-26)37(60)45-27-16-29(56)40(63)49-42(65)33-34(57)19(2)17-51(33)44(67)31(21(4)53)47-41(64)32(36(59)35(58)22-6-10-24(54)11-7-22)48-39(62)28-15-25(55)18-50(28)43(66)30(20(3)52)46-38(27)61/h6-13,19-21,25,27-36,40,52-59,63H,15-18H2,1-4H3,(H,45,60)(H,46,61)(H,47,64)(H,48,62)(H,49,65)/t19-,20?,21?,25+,27-,28-,29+,30-,31-,32-,33-,34-,35-,36-,40+/m0/s1.
What are the key properties of N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-prop-1-ynoxybenzamide?
N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-prop-1-ynoxybenzamide has a molecular weight of 955.97 g/mol, XLogP of -5.47, 8 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-prop-1-ynoxybenzamide is sourced from PubChem (CID 91571103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).