[(10E,14E,16E)-3',24-dihydroxy-21-methoxy-5',6',11,13,22-pentamethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] 2-methylhexanoate

About [(10E,14E,16E)-3',24-dihydroxy-21-methoxy-5',6',11,13,22-pentamethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] 2-methylhexanoate

[(10E,14E,16E)-3',24-dihydroxy-21-methoxy-5',6',11,13,22-pentamethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] 2-methylhexanoate (PubChem CID 156963506) has the molecular formula C39H58O10 and a molecular weight of 686.88 g/mol. Its IUPAC name is [(10E,14E,16E)-3',24-dihydroxy-21-methoxy-5',6',11,13,22-pentamethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] 2-methylhexanoate.

Molecular Properties

Compound Name	[(10E,14E,16E)-3',24-dihydroxy-21-methoxy-5',6',11,13,22-pentamethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] 2-methylhexanoate
PubChem CID	156963506
Molecular Formula	C39H58O10
Molecular Weight	686.88 g/mol
Exact Mass	686.40
IUPAC Name	[(10E,14E,16E)-3',24-dihydroxy-21-methoxy-5',6',11,13,22-pentamethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] 2-methylhexanoate
SMILES	CCCCC(C)C(=O)OC1C(C)C(C)OC2(CC3CC(C/C=C(\C)CC(C)/C=C/C=C4\COC5C(OC)C(C)=CC(C(=O)O3)C45O)O2)C1O
InChI	InChI=1S/C39H58O10/c1-9-10-13-24(4)36(41)47-33-26(6)27(7)48-38(34(33)40)20-30-19-29(49-38)16-15-23(3)17-22(2)12-11-14-28-21-45-35-32(44-8)25(5)18-31(37(42)46-30)39(28,35)43/h11-12,14-15,18,22,24,26-27,29-35,40,43H,9-10,13,16-17,19-21H2,1-8H3/b12-11+,23-15+,28-14+
InChIKey	PPVRJCXEIBRCDT-ZCZAYYDESA-N
XLogP	5.51
TPSA	129.98 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.88
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(10E,14E,16E)-3',24-dihydroxy-21-methoxy-5',6',11,13,22-pentamethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] 2-methylhexanoate?

The IUPAC name of [(10E,14E,16E)-3',24-dihydroxy-21-methoxy-5',6',11,13,22-pentamethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] 2-methylhexanoate (CID 156963506) is [(10E,14E,16E)-3',24-dihydroxy-21-methoxy-5',6',11,13,22-pentamethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] 2-methylhexanoate.

What is the SMILES notation for [(10E,14E,16E)-3',24-dihydroxy-21-methoxy-5',6',11,13,22-pentamethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] 2-methylhexanoate?

The canonical SMILES for [(10E,14E,16E)-3',24-dihydroxy-21-methoxy-5',6',11,13,22-pentamethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] 2-methylhexanoate is CCCCC(C)C(=O)OC1C(C)C(C)OC2(CC3CC(C/C=C(\C)CC(C)/C=C/C=C4\COC5C(OC)C(C)=CC(C(=O)O3)C45O)O2)C1O.

What is the InChIKey of [(10E,14E,16E)-3',24-dihydroxy-21-methoxy-5',6',11,13,22-pentamethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] 2-methylhexanoate?

The InChIKey is PPVRJCXEIBRCDT-ZCZAYYDESA-N. The full InChI is InChI=1S/C39H58O10/c1-9-10-13-24(4)36(41)47-33-26(6)27(7)48-38(34(33)40)20-30-19-29(49-38)16-15-23(3)17-22(2)12-11-14-28-21-45-35-32(44-8)25(5)18-31(37(42)46-30)39(28,35)43/h11-12,14-15,18,22,24,26-27,29-35,40,43H,9-10,13,16-17,19-21H2,1-8H3/b12-11+,23-15+,28-14+.

What are the key properties of [(10E,14E,16E)-3',24-dihydroxy-21-methoxy-5',6',11,13,22-pentamethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] 2-methylhexanoate?

[(10E,14E,16E)-3',24-dihydroxy-21-methoxy-5',6',11,13,22-pentamethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] 2-methylhexanoate has a molecular weight of 686.88 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(10E,14E,16E)-3',24-dihydroxy-21-methoxy-5',6',11,13,22-pentamethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-4'-yl] 2-methylhexanoate is sourced from PubChem (CID 156963506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).