(1S,3'S,4S,5'S,6S,6'S,8S,10Z,13S,14Z,16Z,20S,21S,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-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

C35H50O8 — CID 163029230

About (1S,3'S,4S,5'S,6S,6'S,8S,10Z,13S,14Z,16Z,20S,21S,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-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

(1S,3'S,4S,5'S,6S,6'S,8S,10Z,13S,14Z,16Z,20S,21S,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-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 (PubChem CID 163029230) has the molecular formula C35H50O8 and a molecular weight of 598.78 g/mol. Its IUPAC name is (1S,3'S,4S,5'S,6S,6'S,8S,10Z,13S,14Z,16Z,20S,21S,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-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.

Molecular Properties

• Compound Name: (1S,3'S,4S,5'S,6S,6'S,8S,10Z,13S,14Z,16Z,20S,21S,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-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
• PubChem CID: 163029230
• Molecular Formula: C35H50O8
• Molecular Weight: 598.78 g/mol
• Exact Mass: 598.35
• IUPAC Name: (1S,3'S,4S,5'S,6S,6'S,8S,10Z,13S,14Z,16Z,20S,21S,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-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
• SMILES: 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\CO[C@H]5[C@@H](OC)C(C)=C[C@H](C(=O)O3)[C@]45O)O2)[C@@H](O)C[C@@H]1C
• InChI: InChI=1S/C35H50O8/c1-8-22(4)30-24(6)16-29(36)34(43-30)18-27-17-26(42-34)13-12-21(3)14-20(2)10-9-11-25-19-40-32-31(39-7)23(5)15-28(33(37)41-27)35(25,32)38/h8-12,15,20,24,26-32,36,38H,13-14,16-19H2,1-7H3/b10-9-,21-12-,22-8+,25-11+/t20-,24+,26+,27+,28-,29+,30-,31+,32+,34+,35-/m1/s1
• InChIKey: GECMPKVUETUUQS-INFOPSSXSA-N
• XLogP: 5.11
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.78
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3'S,4S,5'S,6S,6'S,8S,10Z,13S,14Z,16Z,20S,21S,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-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?

The IUPAC name of (1S,3'S,4S,5'S,6S,6'S,8S,10Z,13S,14Z,16Z,20S,21S,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-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 163029230) is (1S,3'S,4S,5'S,6S,6'S,8S,10Z,13S,14Z,16Z,20S,21S,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-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.

What is the SMILES notation for (1S,3'S,4S,5'S,6S,6'S,8S,10Z,13S,14Z,16Z,20S,21S,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-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?

The canonical SMILES for (1S,3'S,4S,5'S,6S,6'S,8S,10Z,13S,14Z,16Z,20S,21S,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-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 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\CO[C@H]5[C@@H](OC)C(C)=C[C@H](C(=O)O3)[C@]45O)O2)[C@@H](O)C[C@@H]1C.

What is the InChIKey of (1S,3'S,4S,5'S,6S,6'S,8S,10Z,13S,14Z,16Z,20S,21S,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-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?

The InChIKey is GECMPKVUETUUQS-INFOPSSXSA-N. The full InChI is InChI=1S/C35H50O8/c1-8-22(4)30-24(6)16-29(36)34(43-30)18-27-17-26(42-34)13-12-21(3)14-20(2)10-9-11-25-19-40-32-31(39-7)23(5)15-28(33(37)41-27)35(25,32)38/h8-12,15,20,24,26-32,36,38H,13-14,16-19H2,1-7H3/b10-9-,21-12-,22-8+,25-11+/t20-,24+,26+,27+,28-,29+,30-,31+,32+,34+,35-/m1/s1.

What are the key properties of (1S,3'S,4S,5'S,6S,6'S,8S,10Z,13S,14Z,16Z,20S,21S,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-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?

(1S,3'S,4S,5'S,6S,6'S,8S,10Z,13S,14Z,16Z,20S,21S,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-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 has a molecular weight of 598.78 g/mol, XLogP of 5.11, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3'S,4S,5'S,6S,6'S,8S,10Z,13S,14Z,16Z,20S,21S,24S)-6'-[(E)-but-2-en-2-yl]-3',24-dihydroxy-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 is sourced from PubChem (CID 163029230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).