(1S,2'R,3'S,4R,7S,9S,14S,19R,21S)-2'-cyclohexyl-7,9-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-3',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3-one

C50H76O14 — CID 175675133

IUPAC(1S,2'R,3'S,4R,7S,9S,14S,19R,21S)-2'-cyclohexyl-7,9-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-3',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3-one
SMILESCO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](OC3C(C)=CC[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H](C6CCCCC6)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)C[C@@]4(O)C(CO)=CC=C[C@@H]3C)C[C@@H]2OC)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C50H76O14/c1-28-13-12-16-35(27-51)50(55)26-39(52)31(4)21-38(50)48(54)60-37-22-36(63-49(25-37)20-19-30(3)46(64-49)34-14-10-9-11-15-34)18-17-29(2)45(28)61-43-24-41(57-8)47(33(6)59-43)62-42-23-40(56-7)44(53)32(5)58-42/h12-13,16-17,19-21,28,30,32-34,36-47,51-53,55H,9-11,14-15,18,22-27H2,1-8H3/t28-,30-,32-,33-,36+,37-,38-,39-,40-,41-,42-,43-,44-,45?,46-,47-,49+,50+/m0/s1
InChIKeyDYIKZIYZUCYJDR-QYBBWDHPSA-N
MW901.14 g/mol
LogP5.90
Rot. Bonds8

About (1S,2'R,3'S,4R,7S,9S,14S,19R,21S)-2'-cyclohexyl-7,9-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-3',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3-one

(1S,2'R,3'S,4R,7S,9S,14S,19R,21S)-2'-cyclohexyl-7,9-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-3',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3-one (PubChem CID 175675133) has the molecular formula C50H76O14 and a molecular weight of 901.14 g/mol. Its IUPAC name is (1S,2'R,3'S,4R,7S,9S,14S,19R,21S)-2'-cyclohexyl-7,9-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-3',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3-one.

Molecular Properties

Compound Name(1S,2'R,3'S,4R,7S,9S,14S,19R,21S)-2'-cyclohexyl-7,9-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-3',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3-one
PubChem CID175675133
Molecular FormulaC50H76O14
Molecular Weight901.14 g/mol
Exact Mass900.52
IUPAC Name(1S,2'R,3'S,4R,7S,9S,14S,19R,21S)-2'-cyclohexyl-7,9-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-3',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3-one
SMILESCO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](OC3C(C)=CC[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H](C6CCCCC6)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)C[C@@]4(O)C(CO)=CC=C[C@@H]3C)C[C@@H]2OC)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C50H76O14/c1-28-13-12-16-35(27-51)50(55)26-39(52)31(4)21-38(50)48(54)60-37-22-36(63-49(25-37)20-19-30(3)46(64-49)34-14-10-9-11-15-34)18-17-29(2)45(28)61-43-24-41(57-8)47(33(6)59-43)62-42-23-40(56-7)44(53)32(5)58-42/h12-13,16-17,19-21,28,30,32-34,36-47,51-53,55H,9-11,14-15,18,22-27H2,1-8H3/t28-,30-,32-,33-,36+,37-,38-,39-,40-,41-,42-,43-,44-,45?,46-,47-,49+,50+/m0/s1
InChIKeyDYIKZIYZUCYJDR-QYBBWDHPSA-N
XLogP5.90
TPSA181.06 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.14
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (1S,2'R,3'S,4R,7S,9S,14S,19R,21S)-2'-cyclohexyl-7,9-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-3',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3-one with MolForge

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Related Compounds

(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,24'S)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2S,4S,5R,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
CID 146170505
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-cyclohexyl-21',24'-dihydroxy-12'-[(4S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
CID 51371336
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'S,24'S)-2-cyclohexyl-24'-hydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2',21'-dione
CID 129318933
(1'R,2R,3S,4'S,6S,8'R,10'Z,12'S,13'S,20'R,21'R,24'S)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
CID 166603854
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'E,24'S)-2-cyclohexyl-24'-hydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21'-methoxyimino-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
CID 153317600
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one;(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one;oxolane;sulfuric acid
CID 158309577
(2R,3S,4'S,6S,8'R,10'Z,12'S,13'S,16'E,20'R,21'R,22'S,24'R)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene]-2'-one
CID 166603859
(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-5-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one;(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-cyclohexyl-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one;(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-4-methoxy-5-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
CID 87141009
(1R,4S,5'S,6'S,8R,12S,13S,20R,24S)-6'-cyclohexyl-21,24-dihydroxy-12-[(2R,4R,5S)-5-[(2S,4R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
CID 123609875
(1R,4S,5'S,6'S,8R,10E,12S,13S,14E,16E,20R,24S)-6'-cyclohexyl-21,24-dihydroxy-12-[(2R,4R,5S)-5-[(2S,4R,5S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
CID 118517213
(1'R,2S,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-24'-hydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-21'-methoxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
CID 162845362
(1'R,3S,4'S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
CID 10079131

Frequently Asked Questions

What is the IUPAC name of (1S,2'R,3'S,4R,7S,9S,14S,19R,21S)-2'-cyclohexyl-7,9-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-3',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3-one?
The IUPAC name of (1S,2'R,3'S,4R,7S,9S,14S,19R,21S)-2'-cyclohexyl-7,9-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-3',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3-one (CID 175675133) is (1S,2'R,3'S,4R,7S,9S,14S,19R,21S)-2'-cyclohexyl-7,9-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-3',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3-one.
What is the SMILES notation for (1S,2'R,3'S,4R,7S,9S,14S,19R,21S)-2'-cyclohexyl-7,9-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-3',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3-one?
The canonical SMILES for (1S,2'R,3'S,4R,7S,9S,14S,19R,21S)-2'-cyclohexyl-7,9-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-3',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3-one is CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](OC3C(C)=CC[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H](C6CCCCC6)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)C[C@@]4(O)C(CO)=CC=C[C@@H]3C)C[C@@H]2OC)O[C@@H](C)[C@@H]1O.
What is the InChIKey of (1S,2'R,3'S,4R,7S,9S,14S,19R,21S)-2'-cyclohexyl-7,9-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-3',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3-one?
The InChIKey is DYIKZIYZUCYJDR-QYBBWDHPSA-N. The full InChI is InChI=1S/C50H76O14/c1-28-13-12-16-35(27-51)50(55)26-39(52)31(4)21-38(50)48(54)60-37-22-36(63-49(25-37)20-19-30(3)46(64-49)34-14-10-9-11-15-34)18-17-29(2)45(28)61-43-24-41(57-8)47(33(6)59-43)62-42-23-40(56-7)44(53)32(5)58-42/h12-13,16-17,19-21,28,30,32-34,36-47,51-53,55H,9-11,14-15,18,22-27H2,1-8H3/t28-,30-,32-,33-,36+,37-,38-,39-,40-,41-,42-,43-,44-,45?,46-,47-,49+,50+/m0/s1.
What are the key properties of (1S,2'R,3'S,4R,7S,9S,14S,19R,21S)-2'-cyclohexyl-7,9-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-3',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3-one?
(1S,2'R,3'S,4R,7S,9S,14S,19R,21S)-2'-cyclohexyl-7,9-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-3',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3-one has a molecular weight of 901.14 g/mol, XLogP of 5.90, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2'R,3'S,4R,7S,9S,14S,19R,21S)-2'-cyclohexyl-7,9-dihydroxy-15-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10-(hydroxymethyl)-3',6,14,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,6'-2,3-dihydropyran]-3-one is sourced from PubChem (CID 175675133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).