(3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37R)-3,5,6,9,11,15,16,17,18,36,37-undecamethyl-33-(3,4,5,6-tetramethyloxan-2-yl)oxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaen-13-one

C57H92O5 — CID 59967122

About (3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37R)-3,5,6,9,11,15,16,17,18,36,37-undecamethyl-33-(3,4,5,6-tetramethyloxan-2-yl)oxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaen-13-one

(3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37R)-3,5,6,9,11,15,16,17,18,36,37-undecamethyl-33-(3,4,5,6-tetramethyloxan-2-yl)oxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaen-13-one (PubChem CID 59967122) has the molecular formula C57H92O5 and a molecular weight of 857.36 g/mol. Its IUPAC name is (3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37R)-3,5,6,9,11,15,16,17,18,36,37-undecamethyl-33-(3,4,5,6-tetramethyloxan-2-yl)oxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaen-13-one.

Molecular Properties

• Compound Name: (3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37R)-3,5,6,9,11,15,16,17,18,36,37-undecamethyl-33-(3,4,5,6-tetramethyloxan-2-yl)oxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaen-13-one
• PubChem CID: 59967122
• Molecular Formula: C57H92O5
• Molecular Weight: 857.36 g/mol
• Exact Mass: 856.69
• IUPAC Name: (3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37R)-3,5,6,9,11,15,16,17,18,36,37-undecamethyl-33-(3,4,5,6-tetramethyloxan-2-yl)oxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaen-13-one
• SMILES: CC1OC(O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(C)[C@@H](C)[C@@H](C)[C@H](C)OC(=O)C[C@H](C)C[C@H](C)CC[C@@H](C)[C@H](C)C[C@H](C)CC3=C[C@H](C)[C@@H](C)[C@H](C2)O3)C(C)C(C)C1C
• InChI: InChI=1S/C57H92O5/c1-38-30-31-41(4)43(6)33-40(3)34-54-36-44(7)46(9)55(61-54)37-53(62-57-50(13)47(10)49(12)52(15)60-57)29-27-25-23-21-19-17-16-18-20-22-24-26-28-42(5)45(8)48(11)51(14)59-56(58)35-39(2)32-38/h16-29,36,38-53,55,57H,30-35,37H2,1-15H3/b17-16+,20-18+,21-19+,24-22+,25-23+,28-26+,29-27+/t38-,39-,40+,41-,42?,43-,44+,45-,46-,47?,48-,49?,50?,51+,52?,53+,55+,57?/m1/s1
• InChIKey: OSSMYPIAERSPDU-LCHNHTRISA-N
• XLogP: 15.24
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.36
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37R)-3,5,6,9,11,15,16,17,18,36,37-undecamethyl-33-(3,4,5,6-tetramethyloxan-2-yl)oxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaen-13-one?

The IUPAC name of (3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37R)-3,5,6,9,11,15,16,17,18,36,37-undecamethyl-33-(3,4,5,6-tetramethyloxan-2-yl)oxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaen-13-one (CID 59967122) is (3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37R)-3,5,6,9,11,15,16,17,18,36,37-undecamethyl-33-(3,4,5,6-tetramethyloxan-2-yl)oxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaen-13-one.

What is the SMILES notation for (3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37R)-3,5,6,9,11,15,16,17,18,36,37-undecamethyl-33-(3,4,5,6-tetramethyloxan-2-yl)oxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaen-13-one?

The canonical SMILES for (3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37R)-3,5,6,9,11,15,16,17,18,36,37-undecamethyl-33-(3,4,5,6-tetramethyloxan-2-yl)oxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaen-13-one is CC1OC(O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(C)[C@@H](C)[C@@H](C)[C@H](C)OC(=O)C[C@H](C)C[C@H](C)CC[C@@H](C)[C@H](C)C[C@H](C)CC3=C[C@H](C)[C@@H](C)[C@H](C2)O3)C(C)C(C)C1C.

What is the InChIKey of (3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37R)-3,5,6,9,11,15,16,17,18,36,37-undecamethyl-33-(3,4,5,6-tetramethyloxan-2-yl)oxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaen-13-one?

The InChIKey is OSSMYPIAERSPDU-LCHNHTRISA-N. The full InChI is InChI=1S/C57H92O5/c1-38-30-31-41(4)43(6)33-40(3)34-54-36-44(7)46(9)55(61-54)37-53(62-57-50(13)47(10)49(12)52(15)60-57)29-27-25-23-21-19-17-16-18-20-22-24-26-28-42(5)45(8)48(11)51(14)59-56(58)35-39(2)32-38/h16-29,36,38-53,55,57H,30-35,37H2,1-15H3/b17-16+,20-18+,21-19+,24-22+,25-23+,28-26+,29-27+/t38-,39-,40+,41-,42?,43-,44+,45-,46-,47?,48-,49?,50?,51+,52?,53+,55+,57?/m1/s1.

What are the key properties of (3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37R)-3,5,6,9,11,15,16,17,18,36,37-undecamethyl-33-(3,4,5,6-tetramethyloxan-2-yl)oxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaen-13-one?

(3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37R)-3,5,6,9,11,15,16,17,18,36,37-undecamethyl-33-(3,4,5,6-tetramethyloxan-2-yl)oxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaen-13-one has a molecular weight of 857.36 g/mol, XLogP of 15.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37R)-3,5,6,9,11,15,16,17,18,36,37-undecamethyl-33-(3,4,5,6-tetramethyloxan-2-yl)oxy-14,39-dioxabicyclo[33.3.1]nonatriaconta-1(38),19,21,23,25,27,29,31-octaen-13-one is sourced from PubChem (CID 59967122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).