(8S,12R,13S,14S,16S,23R,33R,35S,36R,38S,40S,41R,42R,48S,52S)-26,33,42,52,62-pentahydroxy-14-(hydroxymethyl)-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-32,34-dione

C77H88N4O10 — CID 163147442

IUPAC(8S,12R,13S,14S,16S,23R,33R,35S,36R,38S,40S,41R,42R,48S,52S)-26,33,42,52,62-pentahydroxy-14-(hydroxymethyl)-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-32,34-dione
SMILESCCC[C@@H]1[C@H]2C[C@@H]3C[C@@H]4C#C[C@@H](c5cc(O)c(OC)cc5CCC(=O)[C@@H](O)C(=O)[C@H]4C2)c2ccccc2[C@H]2C[C@@H](CO)[C@H](Cc4cccc(O)c4)[C@@H](C#CC[C@@H]3C3=CCNC(=C3)Nc3ccc4ccc(c(O)c4c3)C[C@H](O)CNC[C@@H](C)c3c[nH]c(c3)C[C@@H]1O)C2
InChIInChI=1S/C77H88N4O10/c1-4-9-63-54-30-52-29-48-19-22-65(67-39-72(87)73(91-3)35-49(67)20-23-70(85)77(90)76(89)68(48)34-54)64-14-6-5-13-62(64)53-28-47(66(56(31-53)43-82)27-45-10-7-12-59(83)26-45)11-8-15-61(52)50-24-25-79-74(36-50)81-57-21-18-46-16-17-51(75(88)69(46)37-57)33-60(84)42-78-40-44(2)55-32-58(80-41-55)38-71(63)86/h5-7,10,12-14,16-18,21,24,26,32,35-37,39,41,44,47-48,52-54,56,60-61,63,65-66,68,71,77-84,86-88,90H,4,9,15,20,23,25,27-31,33-34,38,40,42-43H2,1-3H3/t44-,47+,48+,52+,53-,54+,56+,60+,61-,63-,65-,66-,68+,71+,77-/m1/s1
InChIKeyMCERAAILRJPJSI-GVEQHLOZSA-N
MW1229.57 g/mol
LogP10.62
Rot. Bonds6

About (8S,12R,13S,14S,16S,23R,33R,35S,36R,38S,40S,41R,42R,48S,52S)-26,33,42,52,62-pentahydroxy-14-(hydroxymethyl)-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-32,34-dione

(8S,12R,13S,14S,16S,23R,33R,35S,36R,38S,40S,41R,42R,48S,52S)-26,33,42,52,62-pentahydroxy-14-(hydroxymethyl)-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-32,34-dione (PubChem CID 163147442) has the molecular formula C77H88N4O10 and a molecular weight of 1229.57 g/mol. Its IUPAC name is (8S,12R,13S,14S,16S,23R,33R,35S,36R,38S,40S,41R,42R,48S,52S)-26,33,42,52,62-pentahydroxy-14-(hydroxymethyl)-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-32,34-dione.

Molecular Properties

Compound Name(8S,12R,13S,14S,16S,23R,33R,35S,36R,38S,40S,41R,42R,48S,52S)-26,33,42,52,62-pentahydroxy-14-(hydroxymethyl)-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-32,34-dione
PubChem CID163147442
Molecular FormulaC77H88N4O10
Molecular Weight1229.57 g/mol
Exact Mass1228.65
IUPAC Name(8S,12R,13S,14S,16S,23R,33R,35S,36R,38S,40S,41R,42R,48S,52S)-26,33,42,52,62-pentahydroxy-14-(hydroxymethyl)-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-32,34-dione
SMILESCCC[C@@H]1[C@H]2C[C@@H]3C[C@@H]4C#C[C@@H](c5cc(O)c(OC)cc5CCC(=O)[C@@H](O)C(=O)[C@H]4C2)c2ccccc2[C@H]2C[C@@H](CO)[C@H](Cc4cccc(O)c4)[C@@H](C#CC[C@@H]3C3=CCNC(=C3)Nc3ccc4ccc(c(O)c4c3)C[C@H](O)CNC[C@@H](C)c3c[nH]c(c3)C[C@@H]1O)C2
InChIInChI=1S/C77H88N4O10/c1-4-9-63-54-30-52-29-48-19-22-65(67-39-72(87)73(91-3)35-49(67)20-23-70(85)77(90)76(89)68(48)34-54)64-14-6-5-13-62(64)53-28-47(66(56(31-53)43-82)27-45-10-7-12-59(83)26-45)11-8-15-61(52)50-24-25-79-74(36-50)81-57-21-18-46-16-17-51(75(88)69(46)37-57)33-60(84)42-78-40-44(2)55-32-58(80-41-55)38-71(63)86/h5-7,10,12-14,16-18,21,24,26,32,35-37,39,41,44,47-48,52-54,56,60-61,63,65-66,68,71,77-84,86-88,90H,4,9,15,20,23,25,27-31,33-34,38,40,42-43H2,1-3H3/t44-,47+,48+,52+,53-,54+,56+,60+,61-,63-,65-,66-,68+,71+,77-/m1/s1
InChIKeyMCERAAILRJPJSI-GVEQHLOZSA-N
XLogP10.62
TPSA236.86 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001229.57
LogP ≤ 510.62
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (8S,12R,13S,14S,16S,23R,33R,35S,36R,38S,40S,41R,42R,48S,52S)-26,33,42,52,62-pentahydroxy-14-(hydroxymethyl)-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-32,34-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,12R,13S,14S,16S,23R,33R,35S,36R,38S,40S,41R,42R,48S,52S)-26,33,42,52,62-pentahydroxy-14-(hydroxymethyl)-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-32,34-dione?
The IUPAC name of (8S,12R,13S,14S,16S,23R,33R,35S,36R,38S,40S,41R,42R,48S,52S)-26,33,42,52,62-pentahydroxy-14-(hydroxymethyl)-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-32,34-dione (CID 163147442) is (8S,12R,13S,14S,16S,23R,33R,35S,36R,38S,40S,41R,42R,48S,52S)-26,33,42,52,62-pentahydroxy-14-(hydroxymethyl)-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-32,34-dione.
What is the SMILES notation for (8S,12R,13S,14S,16S,23R,33R,35S,36R,38S,40S,41R,42R,48S,52S)-26,33,42,52,62-pentahydroxy-14-(hydroxymethyl)-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-32,34-dione?
The canonical SMILES for (8S,12R,13S,14S,16S,23R,33R,35S,36R,38S,40S,41R,42R,48S,52S)-26,33,42,52,62-pentahydroxy-14-(hydroxymethyl)-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-32,34-dione is CCC[C@@H]1[C@H]2C[C@@H]3C[C@@H]4C#C[C@@H](c5cc(O)c(OC)cc5CCC(=O)[C@@H](O)C(=O)[C@H]4C2)c2ccccc2[C@H]2C[C@@H](CO)[C@H](Cc4cccc(O)c4)[C@@H](C#CC[C@@H]3C3=CCNC(=C3)Nc3ccc4ccc(c(O)c4c3)C[C@H](O)CNC[C@@H](C)c3c[nH]c(c3)C[C@@H]1O)C2.
What is the InChIKey of (8S,12R,13S,14S,16S,23R,33R,35S,36R,38S,40S,41R,42R,48S,52S)-26,33,42,52,62-pentahydroxy-14-(hydroxymethyl)-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-32,34-dione?
The InChIKey is MCERAAILRJPJSI-GVEQHLOZSA-N. The full InChI is InChI=1S/C77H88N4O10/c1-4-9-63-54-30-52-29-48-19-22-65(67-39-72(87)73(91-3)35-49(67)20-23-70(85)77(90)76(89)68(48)34-54)64-14-6-5-13-62(64)53-28-47(66(56(31-53)43-82)27-45-10-7-12-59(83)26-45)11-8-15-61(52)50-24-25-79-74(36-50)81-57-21-18-46-16-17-51(75(88)69(46)37-57)33-60(84)42-78-40-44(2)55-32-58(80-41-55)38-71(63)86/h5-7,10,12-14,16-18,21,24,26,32,35-37,39,41,44,47-48,52-54,56,60-61,63,65-66,68,71,77-84,86-88,90H,4,9,15,20,23,25,27-31,33-34,38,40,42-43H2,1-3H3/t44-,47+,48+,52+,53-,54+,56+,60+,61-,63-,65-,66-,68+,71+,77-/m1/s1.
What are the key properties of (8S,12R,13S,14S,16S,23R,33R,35S,36R,38S,40S,41R,42R,48S,52S)-26,33,42,52,62-pentahydroxy-14-(hydroxymethyl)-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-32,34-dione?
(8S,12R,13S,14S,16S,23R,33R,35S,36R,38S,40S,41R,42R,48S,52S)-26,33,42,52,62-pentahydroxy-14-(hydroxymethyl)-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-32,34-dione has a molecular weight of 1229.57 g/mol, XLogP of 10.62, 6 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,12R,13S,14S,16S,23R,33R,35S,36R,38S,40S,41R,42R,48S,52S)-26,33,42,52,62-pentahydroxy-14-(hydroxymethyl)-13-[(3-hydroxyphenyl)methyl]-27-methoxy-48-methyl-41-propyl-2,4,45,50-tetrazaundecacyclo[52.5.3.223,36.13,7.112,16.135,40.144,47.08,38.017,22.024,29.057,61]octahexaconta-1(60),3(68),6,17,19,21,24,26,28,44(63),46,54(62),55,57(61),58-pentadecaen-10,65-diyne-32,34-dione is sourced from PubChem (CID 163147442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).