(1S,8S,11Z,13E,17S,20R,21S,24R,25S,32S,35Z,37E,41S,44R,45S,48R)-19,43-dihydroxy-17,41-bis(methoxymethoxy)-3,3,8,20,24,27,27,32,44,48-decamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,30-dione

C56H92O16 — CID 10866016

About (1S,8S,11Z,13E,17S,20R,21S,24R,25S,32S,35Z,37E,41S,44R,45S,48R)-19,43-dihydroxy-17,41-bis(methoxymethoxy)-3,3,8,20,24,27,27,32,44,48-decamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,30-dione

(1S,8S,11Z,13E,17S,20R,21S,24R,25S,32S,35Z,37E,41S,44R,45S,48R)-19,43-dihydroxy-17,41-bis(methoxymethoxy)-3,3,8,20,24,27,27,32,44,48-decamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,30-dione (PubChem CID 10866016) has the molecular formula C56H92O16 and a molecular weight of 1021.34 g/mol. Its IUPAC name is (1S,8S,11Z,13E,17S,20R,21S,24R,25S,32S,35Z,37E,41S,44R,45S,48R)-19,43-dihydroxy-17,41-bis(methoxymethoxy)-3,3,8,20,24,27,27,32,44,48-decamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,30-dione.

Molecular Properties

• Compound Name: (1S,8S,11Z,13E,17S,20R,21S,24R,25S,32S,35Z,37E,41S,44R,45S,48R)-19,43-dihydroxy-17,41-bis(methoxymethoxy)-3,3,8,20,24,27,27,32,44,48-decamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,30-dione
• PubChem CID: 10866016
• Molecular Formula: C56H92O16
• Molecular Weight: 1021.34 g/mol
• Exact Mass: 1020.64
• IUPAC Name: (1S,8S,11Z,13E,17S,20R,21S,24R,25S,32S,35Z,37E,41S,44R,45S,48R)-19,43-dihydroxy-17,41-bis(methoxymethoxy)-3,3,8,20,24,27,27,32,44,48-decamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,30-dione
• SMILES: COCO[C@H]1CC/C=C/C=C\CC[C@H](C)OC(=O)C2OC(C)(C)O[C@]23O[C@@H](CC[C@H]3C)[C@H](C)C(O)C[C@@H](OCOC)CC/C=C/C=C\CC[C@H](C)OC(=O)C2OC(C)(C)O[C@]23O[C@@H](CC[C@H]3C)[C@H](C)C(O)C1
• InChI: InChI=1S/C56H92O16/c1-37-29-31-47-41(5)45(57)33-43(63-35-61-11)27-23-19-16-14-18-22-26-40(4)66-52(60)50-56(72-54(9,10)70-50)38(2)30-32-48(68-56)42(6)46(58)34-44(64-36-62-12)28-24-20-15-13-17-21-25-39(3)65-51(59)49-55(37,67-47)71-53(7,8)69-49/h13-20,37-50,57-58H,21-36H2,1-12H3/b17-13-,18-14-,19-16+,20-15+/t37-,38-,39+,40+,41-,42-,43+,44+,45?,46?,47+,48+,49?,50?,55+,56+/m1/s1
• InChIKey: BOAKNGQTGZLNFM-JWFJAWTGSA-N
• XLogP: 9.29
• TPSA: 185.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.34
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,8S,11Z,13E,17S,20R,21S,24R,25S,32S,35Z,37E,41S,44R,45S,48R)-19,43-dihydroxy-17,41-bis(methoxymethoxy)-3,3,8,20,24,27,27,32,44,48-decamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,30-dione?

The IUPAC name of (1S,8S,11Z,13E,17S,20R,21S,24R,25S,32S,35Z,37E,41S,44R,45S,48R)-19,43-dihydroxy-17,41-bis(methoxymethoxy)-3,3,8,20,24,27,27,32,44,48-decamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,30-dione (CID 10866016) is (1S,8S,11Z,13E,17S,20R,21S,24R,25S,32S,35Z,37E,41S,44R,45S,48R)-19,43-dihydroxy-17,41-bis(methoxymethoxy)-3,3,8,20,24,27,27,32,44,48-decamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,30-dione.

What is the SMILES notation for (1S,8S,11Z,13E,17S,20R,21S,24R,25S,32S,35Z,37E,41S,44R,45S,48R)-19,43-dihydroxy-17,41-bis(methoxymethoxy)-3,3,8,20,24,27,27,32,44,48-decamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,30-dione?

The canonical SMILES for (1S,8S,11Z,13E,17S,20R,21S,24R,25S,32S,35Z,37E,41S,44R,45S,48R)-19,43-dihydroxy-17,41-bis(methoxymethoxy)-3,3,8,20,24,27,27,32,44,48-decamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,30-dione is COCO[C@H]1CC/C=C/C=C\CC[C@H](C)OC(=O)C2OC(C)(C)O[C@]23O[C@@H](CC[C@H]3C)[C@H](C)C(O)C[C@@H](OCOC)CC/C=C/C=C\CC[C@H](C)OC(=O)C2OC(C)(C)O[C@]23O[C@@H](CC[C@H]3C)[C@H](C)C(O)C1.

What is the InChIKey of (1S,8S,11Z,13E,17S,20R,21S,24R,25S,32S,35Z,37E,41S,44R,45S,48R)-19,43-dihydroxy-17,41-bis(methoxymethoxy)-3,3,8,20,24,27,27,32,44,48-decamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,30-dione?

The InChIKey is BOAKNGQTGZLNFM-JWFJAWTGSA-N. The full InChI is InChI=1S/C56H92O16/c1-37-29-31-47-41(5)45(57)33-43(63-35-61-11)27-23-19-16-14-18-22-26-40(4)66-52(60)50-56(72-54(9,10)70-50)38(2)30-32-48(68-56)42(6)46(58)34-44(64-36-62-12)28-24-20-15-13-17-21-25-39(3)65-51(59)49-55(37,67-47)71-53(7,8)69-49/h13-20,37-50,57-58H,21-36H2,1-12H3/b17-13-,18-14-,19-16+,20-15+/t37-,38-,39+,40+,41-,42-,43+,44+,45?,46?,47+,48+,49?,50?,55+,56+/m1/s1.

What are the key properties of (1S,8S,11Z,13E,17S,20R,21S,24R,25S,32S,35Z,37E,41S,44R,45S,48R)-19,43-dihydroxy-17,41-bis(methoxymethoxy)-3,3,8,20,24,27,27,32,44,48-decamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,30-dione?

(1S,8S,11Z,13E,17S,20R,21S,24R,25S,32S,35Z,37E,41S,44R,45S,48R)-19,43-dihydroxy-17,41-bis(methoxymethoxy)-3,3,8,20,24,27,27,32,44,48-decamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,30-dione has a molecular weight of 1021.34 g/mol, XLogP of 9.29, 6 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,8S,11Z,13E,17S,20R,21S,24R,25S,32S,35Z,37E,41S,44R,45S,48R)-19,43-dihydroxy-17,41-bis(methoxymethoxy)-3,3,8,20,24,27,27,32,44,48-decamethyl-2,4,7,26,28,31,49,50-octaoxapentacyclo[43.3.1.121,25.01,5.025,29]pentaconta-11,13,35,37-tetraene-6,30-dione is sourced from PubChem (CID 10866016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).