[(1R,3'R,4S,5'S,6S,6'S,8R,10E,13R,14E,16E,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate

C39H54O10 — CID 10259037

IUPAC[(1R,3'R,4S,5'S,6S,6'S,8R,10E,13R,14E,16E,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate
SMILESC/C=C(\C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\COC5[C@H](O)C(COC(=O)C=C(C)C)=C[C@@H](C(=O)O3)[C@]45O)O2)[C@H](O)C[C@@H]1C
InChIInChI=1S/C39H54O10/c1-8-25(6)35-26(7)16-32(40)38(49-35)19-30-18-29(48-38)13-12-24(5)15-23(4)10-9-11-28-21-46-36-34(42)27(20-45-33(41)14-22(2)3)17-31(37(43)47-30)39(28,36)44/h8-12,14,17,23,26,29-32,34-36,40,42,44H,13,15-16,18-21H2,1-7H3/b10-9+,24-12+,25-8+,28-11+/t23-,26-,29+,30-,31-,32+,34+,35+,36?,38-,39+/m0/s1
InChIKeyVULLGPMVPDMZOX-LJUCPKAFSA-N
MW682.85 g/mol
LogP4.94
Rot. Bonds4

About [(1R,3'R,4S,5'S,6S,6'S,8R,10E,13R,14E,16E,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate

[(1R,3'R,4S,5'S,6S,6'S,8R,10E,13R,14E,16E,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate (PubChem CID 10259037) has the molecular formula C39H54O10 and a molecular weight of 682.85 g/mol. Its IUPAC name is [(1R,3'R,4S,5'S,6S,6'S,8R,10E,13R,14E,16E,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,3'R,4S,5'S,6S,6'S,8R,10E,13R,14E,16E,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate
PubChem CID10259037
Molecular FormulaC39H54O10
Molecular Weight682.85 g/mol
Exact Mass682.37
IUPAC Name[(1R,3'R,4S,5'S,6S,6'S,8R,10E,13R,14E,16E,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate
SMILESC/C=C(\C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\COC5[C@H](O)C(COC(=O)C=C(C)C)=C[C@@H](C(=O)O3)[C@]45O)O2)[C@H](O)C[C@@H]1C
InChIInChI=1S/C39H54O10/c1-8-25(6)35-26(7)16-32(40)38(49-35)19-30-18-29(48-38)13-12-24(5)15-23(4)10-9-11-28-21-46-36-34(42)27(20-45-33(41)14-22(2)3)17-31(37(43)47-30)39(28,36)44/h8-12,14,17,23,26,29-32,34-36,40,42,44H,13,15-16,18-21H2,1-7H3/b10-9+,24-12+,25-8+,28-11+/t23-,26-,29+,30-,31-,32+,34+,35+,36?,38-,39+/m0/s1
InChIKeyVULLGPMVPDMZOX-LJUCPKAFSA-N
XLogP4.94
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.85
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,3'R,4S,5'S,6S,6'S,8R,10E,13R,14E,16E,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3'R,4S,5'S,6S,6'S,8R,10E,13R,14E,16E,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate?
The IUPAC name of [(1R,3'R,4S,5'S,6S,6'S,8R,10E,13R,14E,16E,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate (CID 10259037) is [(1R,3'R,4S,5'S,6S,6'S,8R,10E,13R,14E,16E,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate.
What is the SMILES notation for [(1R,3'R,4S,5'S,6S,6'S,8R,10E,13R,14E,16E,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate?
The canonical SMILES for [(1R,3'R,4S,5'S,6S,6'S,8R,10E,13R,14E,16E,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate is C/C=C(\C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\COC5[C@H](O)C(COC(=O)C=C(C)C)=C[C@@H](C(=O)O3)[C@]45O)O2)[C@H](O)C[C@@H]1C.
What is the InChIKey of [(1R,3'R,4S,5'S,6S,6'S,8R,10E,13R,14E,16E,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate?
The InChIKey is VULLGPMVPDMZOX-LJUCPKAFSA-N. The full InChI is InChI=1S/C39H54O10/c1-8-25(6)35-26(7)16-32(40)38(49-35)19-30-18-29(48-38)13-12-24(5)15-23(4)10-9-11-28-21-46-36-34(42)27(20-45-33(41)14-22(2)3)17-31(37(43)47-30)39(28,36)44/h8-12,14,17,23,26,29-32,34-36,40,42,44H,13,15-16,18-21H2,1-7H3/b10-9+,24-12+,25-8+,28-11+/t23-,26-,29+,30-,31-,32+,34+,35+,36?,38-,39+/m0/s1.
What are the key properties of [(1R,3'R,4S,5'S,6S,6'S,8R,10E,13R,14E,16E,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate?
[(1R,3'R,4S,5'S,6S,6'S,8R,10E,13R,14E,16E,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate has a molecular weight of 682.85 g/mol, XLogP of 4.94, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3'R,4S,5'S,6S,6'S,8R,10E,13R,14E,16E,21R,24S)-6'-[(E)-but-2-en-2-yl]-3',21,24-trihydroxy-5',11,13-trimethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-22-yl]methyl 3-methylbut-2-enoate is sourced from PubChem (CID 10259037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).