(4S,5'S,6R,6'R,8R,10Z,12S,13S,14Z,20R,21R,22R,24R)-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-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one

C47H72O14 — CID 154728952

IUPAC(4S,5'S,6R,6'R,8R,10Z,12S,13S,14Z,20R,21R,22R,24R)-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-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one
SMILESCO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C\C[C@@H]4C[C@@H](C[C@]5(CC[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)C4=C[C@@H](C)[C@@H](O)[C@H]5OCC(=C/C=C\[C@@H]3C)[C@@]45O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C47H72O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,18,24-25,27-30,32-33,35-44,48-49,51H,15-17,19-23H2,1-10H3/b12-11-,26-14-,31-13?/t25-,27-,28+,29-,30-,32+,33-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1
InChIKeyLMBGOJGLGSCYCP-YQINOCCESA-N
MW861.08 g/mol
LogP5.21
Rot. Bonds7

About (4S,5'S,6R,6'R,8R,10Z,12S,13S,14Z,20R,21R,22R,24R)-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-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one

(4S,5'S,6R,6'R,8R,10Z,12S,13S,14Z,20R,21R,22R,24R)-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-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one (PubChem CID 154728952) has the molecular formula C47H72O14 and a molecular weight of 861.08 g/mol. Its IUPAC name is (4S,5'S,6R,6'R,8R,10Z,12S,13S,14Z,20R,21R,22R,24R)-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-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one.

Molecular Properties

Compound Name(4S,5'S,6R,6'R,8R,10Z,12S,13S,14Z,20R,21R,22R,24R)-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-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one
PubChem CID154728952
Molecular FormulaC47H72O14
Molecular Weight861.08 g/mol
Exact Mass860.49
IUPAC Name(4S,5'S,6R,6'R,8R,10Z,12S,13S,14Z,20R,21R,22R,24R)-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-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one
SMILESCO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C\C[C@@H]4C[C@@H](C[C@]5(CC[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)C4=C[C@@H](C)[C@@H](O)[C@H]5OCC(=C/C=C\[C@@H]3C)[C@@]45O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O
InChIInChI=1S/C47H72O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,18,24-25,27-30,32-33,35-44,48-49,51H,15-17,19-23H2,1-10H3/b12-11-,26-14-,31-13?/t25-,27-,28+,29-,30-,32+,33-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1
InChIKeyLMBGOJGLGSCYCP-YQINOCCESA-N
XLogP5.21
TPSA170.06 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.08
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (4S,5'S,6R,6'R,8R,10Z,12S,13S,14Z,20R,21R,22R,24R)-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-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5'S,6R,6'R,8R,10Z,12S,13S,14Z,20R,21R,22R,24R)-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-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one?
The IUPAC name of (4S,5'S,6R,6'R,8R,10Z,12S,13S,14Z,20R,21R,22R,24R)-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-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one (CID 154728952) is (4S,5'S,6R,6'R,8R,10Z,12S,13S,14Z,20R,21R,22R,24R)-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-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one.
What is the SMILES notation for (4S,5'S,6R,6'R,8R,10Z,12S,13S,14Z,20R,21R,22R,24R)-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-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one?
The canonical SMILES for (4S,5'S,6R,6'R,8R,10Z,12S,13S,14Z,20R,21R,22R,24R)-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-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one is CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C\C[C@@H]4C[C@@H](C[C@]5(CC[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)C4=C[C@@H](C)[C@@H](O)[C@H]5OCC(=C/C=C\[C@@H]3C)[C@@]45O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O.
What is the InChIKey of (4S,5'S,6R,6'R,8R,10Z,12S,13S,14Z,20R,21R,22R,24R)-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-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one?
The InChIKey is LMBGOJGLGSCYCP-YQINOCCESA-N. The full InChI is InChI=1S/C47H72O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,18,24-25,27-30,32-33,35-44,48-49,51H,15-17,19-23H2,1-10H3/b12-11-,26-14-,31-13?/t25-,27-,28+,29-,30-,32+,33-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1.
What are the key properties of (4S,5'S,6R,6'R,8R,10Z,12S,13S,14Z,20R,21R,22R,24R)-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-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one?
(4S,5'S,6R,6'R,8R,10Z,12S,13S,14Z,20R,21R,22R,24R)-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-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one has a molecular weight of 861.08 g/mol, XLogP of 5.21, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5'S,6R,6'R,8R,10Z,12S,13S,14Z,20R,21R,22R,24R)-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-5',11,13,22-tetramethyl-6'-propan-2-ylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one is sourced from PubChem (CID 154728952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).