(4S,5'S,6R,6'R,8R,10E,13R,14E,16E)-6'-ethyl-21-hydroxy-18-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2-one

C33H44O7 — CID 162845864

IUPAC(4S,5'S,6R,6'R,8R,10E,13R,14E,16E)-6'-ethyl-21-hydroxy-18-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2-one
SMILESCC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(/C)C[C@@H](C)/C=C\C=C3/c4c(cc(C)c(O)c4OC3OC)C(=O)O1)O2
InChIInChI=1S/C33H44O7/c1-7-27-21(4)13-14-33(40-27)18-24-17-23(39-33)12-11-20(3)15-19(2)9-8-10-25-28-26(31(35)37-24)16-22(5)29(34)30(28)38-32(25)36-6/h8-11,16,19,21,23-24,27,32,34H,7,12-15,17-18H2,1-6H3/b9-8-,20-11-,25-10+/t19-,21-,23+,24-,27+,32?,33+/m0/s1
InChIKeyJWOMEKXEWNUTBW-JBTLPTSISA-N
MW552.71 g/mol
LogP7.01
Rot. Bonds2

About (4S,5'S,6R,6'R,8R,10E,13R,14E,16E)-6'-ethyl-21-hydroxy-18-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2-one

(4S,5'S,6R,6'R,8R,10E,13R,14E,16E)-6'-ethyl-21-hydroxy-18-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2-one (PubChem CID 162845864) has the molecular formula C33H44O7 and a molecular weight of 552.71 g/mol. Its IUPAC name is (4S,5'S,6R,6'R,8R,10E,13R,14E,16E)-6'-ethyl-21-hydroxy-18-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2-one.

Molecular Properties

Compound Name(4S,5'S,6R,6'R,8R,10E,13R,14E,16E)-6'-ethyl-21-hydroxy-18-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2-one
PubChem CID162845864
Molecular FormulaC33H44O7
Molecular Weight552.71 g/mol
Exact Mass552.31
IUPAC Name(4S,5'S,6R,6'R,8R,10E,13R,14E,16E)-6'-ethyl-21-hydroxy-18-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2-one
SMILESCC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(/C)C[C@@H](C)/C=C\C=C3/c4c(cc(C)c(O)c4OC3OC)C(=O)O1)O2
InChIInChI=1S/C33H44O7/c1-7-27-21(4)13-14-33(40-27)18-24-17-23(39-33)12-11-20(3)15-19(2)9-8-10-25-28-26(31(35)37-24)16-22(5)29(34)30(28)38-32(25)36-6/h8-11,16,19,21,23-24,27,32,34H,7,12-15,17-18H2,1-6H3/b9-8-,20-11-,25-10+/t19-,21-,23+,24-,27+,32?,33+/m0/s1
InChIKeyJWOMEKXEWNUTBW-JBTLPTSISA-N
XLogP7.01
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.71
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,5'S,6R,6'R,8R,10E,13R,14E,16E)-6'-ethyl-21-hydroxy-18-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2-one with MolForge

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Related Compounds

(4S,5'S,6R,6'R,8R,10E,13R,14E,16Z)-6'-ethyl-21-hydroxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2,18-dione
CID 163187344
6'-ethyl-24-hydroxy-21-methoxy-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 85136665
6'-ethyl-9-hydroxy-5',6,10,14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,7-dione
CID 163051242
(1R,4S,5'S,6R,6'R,8R,10Z,13R,14Z,18S,20R,21R,24S)-18-ethoxy-6'-ethyl-21,24-dihydroxy-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 177449968
(4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24R)-21-[tert-butyl(dimethyl)silyl]oxy-6'-ethyl-24-hydroxy-5',11,13-trimethyl-22-methylidenespiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(23),10,14,16-tetraene-6,2'-oxane]-2-one
CID 11966737
(10E,14E,16E)-6'-ethyl-24-hydroxy-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]-2,21-dione
CID 10896838
(10E,14E,16E)-6'-ethyl-21,24-dihydroxy-22-(hydroxymethyl)-5',11,13-trimethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
CID 11307489
(1R,4S,5'S,6R,6'R,8R,10Z,13R,20R,21Z,24S)-6'-ethyl-24-hydroxy-21-hydroxyimino-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 171666446
[(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,21R,24S)-6'-ethyl-24-hydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-yl] N-methylcarbamate
CID 11758273
(1S,4R,5'S,6S,6'R,7R,8R,9S,10E,12E,14R,16E,19R,21R)-8,9-dihydroxy-10-(hydroxymethyl)-7-methoxy-5',6,14,16-tetramethyl-6'-propan-2-ylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-10,12,16-triene-21,2'-oxane]-3-one
CID 11135681
(1R,4R,5'S,6R,6'R,8S,10Z,13R,14E,16E,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethylspiro[7,19-dioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
CID 23231002
(1S,4R,5'S,6'R,7S,9S,10E,12E,14R,16Z,19R,21R)-9-hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,6',14,16-pentamethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3-one
CID 102059810

Frequently Asked Questions

What is the IUPAC name of (4S,5'S,6R,6'R,8R,10E,13R,14E,16E)-6'-ethyl-21-hydroxy-18-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2-one?
The IUPAC name of (4S,5'S,6R,6'R,8R,10E,13R,14E,16E)-6'-ethyl-21-hydroxy-18-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2-one (CID 162845864) is (4S,5'S,6R,6'R,8R,10E,13R,14E,16E)-6'-ethyl-21-hydroxy-18-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2-one.
What is the SMILES notation for (4S,5'S,6R,6'R,8R,10E,13R,14E,16E)-6'-ethyl-21-hydroxy-18-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2-one?
The canonical SMILES for (4S,5'S,6R,6'R,8R,10E,13R,14E,16E)-6'-ethyl-21-hydroxy-18-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2-one is CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(/C)C[C@@H](C)/C=C\C=C3/c4c(cc(C)c(O)c4OC3OC)C(=O)O1)O2.
What is the InChIKey of (4S,5'S,6R,6'R,8R,10E,13R,14E,16E)-6'-ethyl-21-hydroxy-18-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2-one?
The InChIKey is JWOMEKXEWNUTBW-JBTLPTSISA-N. The full InChI is InChI=1S/C33H44O7/c1-7-27-21(4)13-14-33(40-27)18-24-17-23(39-33)12-11-20(3)15-19(2)9-8-10-25-28-26(31(35)37-24)16-22(5)29(34)30(28)38-32(25)36-6/h8-11,16,19,21,23-24,27,32,34H,7,12-15,17-18H2,1-6H3/b9-8-,20-11-,25-10+/t19-,21-,23+,24-,27+,32?,33+/m0/s1.
What are the key properties of (4S,5'S,6R,6'R,8R,10E,13R,14E,16E)-6'-ethyl-21-hydroxy-18-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2-one?
(4S,5'S,6R,6'R,8R,10E,13R,14E,16E)-6'-ethyl-21-hydroxy-18-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2-one has a molecular weight of 552.71 g/mol, XLogP of 7.01, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5'S,6R,6'R,8R,10E,13R,14E,16E)-6'-ethyl-21-hydroxy-18-methoxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-1(24),10,14,16,20,22-hexaene-6,2'-oxane]-2-one is sourced from PubChem (CID 162845864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).