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

C36H52O9 — CID 90695824

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

(1R,4S,4'S,5'S,6R,8R,12S,13S,20R,21R,24S)-4',12,21,24-tetrahydroxy-5',11,13,22-tetramethyl-6'-(4-methylpent-2-en-2-yl)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one (PubChem CID 90695824) has the molecular formula C36H52O9 and a molecular weight of 628.80 g/mol. Its IUPAC name is (1R,4S,4'S,5'S,6R,8R,12S,13S,20R,21R,24S)-4',12,21,24-tetrahydroxy-5',11,13,22-tetramethyl-6'-(4-methylpent-2-en-2-yl)spiro[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: (1R,4S,4'S,5'S,6R,8R,12S,13S,20R,21R,24S)-4',12,21,24-tetrahydroxy-5',11,13,22-tetramethyl-6'-(4-methylpent-2-en-2-yl)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
• PubChem CID: 90695824
• Molecular Formula: C36H52O9
• Molecular Weight: 628.80 g/mol
• Exact Mass: 628.36
• IUPAC Name: (1R,4S,4'S,5'S,6R,8R,12S,13S,20R,21R,24S)-4',12,21,24-tetrahydroxy-5',11,13,22-tetramethyl-6'-(4-methylpent-2-en-2-yl)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
• SMILES: CC(=CC(C)C)C1O[C@@]2(C[C@@H]3C[C@@H](CC=C(C)[C@@H](O)[C@@H](C)C=CC=C4CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C
• InChI: InChI=1S/C36H52O9/c1-19(2)13-23(6)32-24(7)29(37)17-35(45-32)16-27-15-26(44-35)12-11-21(4)30(38)20(3)9-8-10-25-18-42-33-31(39)22(5)14-28(34(40)43-27)36(25,33)41/h8-11,13-14,19-20,24,26-33,37-39,41H,12,15-18H2,1-7H3/t20-,24-,26+,27-,28-,29-,30-,31+,32?,33+,35-,36+/m0/s1
• InChIKey: UNFFUSNBMWUOHX-BPCOEFPGSA-N
• XLogP: 4.06
• TPSA: 134.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.80
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4S,4'S,5'S,6R,8R,12S,13S,20R,21R,24S)-4',12,21,24-tetrahydroxy-5',11,13,22-tetramethyl-6'-(4-methylpent-2-en-2-yl)spiro[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 (1R,4S,4'S,5'S,6R,8R,12S,13S,20R,21R,24S)-4',12,21,24-tetrahydroxy-5',11,13,22-tetramethyl-6'-(4-methylpent-2-en-2-yl)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one (CID 90695824) is (1R,4S,4'S,5'S,6R,8R,12S,13S,20R,21R,24S)-4',12,21,24-tetrahydroxy-5',11,13,22-tetramethyl-6'-(4-methylpent-2-en-2-yl)spiro[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 (1R,4S,4'S,5'S,6R,8R,12S,13S,20R,21R,24S)-4',12,21,24-tetrahydroxy-5',11,13,22-tetramethyl-6'-(4-methylpent-2-en-2-yl)spiro[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 (1R,4S,4'S,5'S,6R,8R,12S,13S,20R,21R,24S)-4',12,21,24-tetrahydroxy-5',11,13,22-tetramethyl-6'-(4-methylpent-2-en-2-yl)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one is CC(=CC(C)C)C1O[C@@]2(C[C@@H]3C[C@@H](CC=C(C)[C@@H](O)[C@@H](C)C=CC=C4CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C.

What is the InChIKey of (1R,4S,4'S,5'S,6R,8R,12S,13S,20R,21R,24S)-4',12,21,24-tetrahydroxy-5',11,13,22-tetramethyl-6'-(4-methylpent-2-en-2-yl)spiro[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 UNFFUSNBMWUOHX-BPCOEFPGSA-N. The full InChI is InChI=1S/C36H52O9/c1-19(2)13-23(6)32-24(7)29(37)17-35(45-32)16-27-15-26(44-35)12-11-21(4)30(38)20(3)9-8-10-25-18-42-33-31(39)22(5)14-28(34(40)43-27)36(25,33)41/h8-11,13-14,19-20,24,26-33,37-39,41H,12,15-18H2,1-7H3/t20-,24-,26+,27-,28-,29-,30-,31+,32?,33+,35-,36+/m0/s1.

What are the key properties of (1R,4S,4'S,5'S,6R,8R,12S,13S,20R,21R,24S)-4',12,21,24-tetrahydroxy-5',11,13,22-tetramethyl-6'-(4-methylpent-2-en-2-yl)spiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one?

(1R,4S,4'S,5'S,6R,8R,12S,13S,20R,21R,24S)-4',12,21,24-tetrahydroxy-5',11,13,22-tetramethyl-6'-(4-methylpent-2-en-2-yl)spiro[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 628.80 g/mol, XLogP of 4.06, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,4'S,5'S,6R,8R,12S,13S,20R,21R,24S)-4',12,21,24-tetrahydroxy-5',11,13,22-tetramethyl-6'-(4-methylpent-2-en-2-yl)spiro[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 90695824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).