(5R,6R,7S,8S,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-[(2S,3R)-3-methyl-3-propanoyloxiran-2-yl]pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one

C40H64O10 — CID 177002457

IUPAC(5R,6R,7S,8S,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-[(2S,3R)-3-methyl-3-propanoyloxiran-2-yl]pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one
SMILESCCC(=O)[C@]1(C)O[C@H]1[C@H](C)C[C@@H](C)[C@H]1OC(=O)CC2CC=C(C)[C@H](O2)/C(C)=C/CCC[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)/C=C/[C@H](C)[C@H](O)[C@H]1C
InChIInChI=1S/C40H64O10/c1-10-32(42)40(9)39(50-40)26(6)19-25(5)38-27(7)35(44)22(2)15-17-29(47-34-21-31(41)36(45)28(8)46-34)14-12-11-13-23(3)37-24(4)16-18-30(48-37)20-33(43)49-38/h13,15-17,22,25-31,34-39,41,44-45H,10-12,14,18-21H2,1-9H3/b17-15+,23-13+/t22-,25+,26+,27+,28+,29+,30?,31+,34-,35-,36+,37+,38+,39-,40-/m0/s1
InChIKeyGVEDORRFAFEMMD-RUPPVOPFSA-N
MW704.94 g/mol
LogP5.75
Rot. Bonds8

About (5R,6R,7S,8S,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-[(2S,3R)-3-methyl-3-propanoyloxiran-2-yl]pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one

(5R,6R,7S,8S,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-[(2S,3R)-3-methyl-3-propanoyloxiran-2-yl]pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one (PubChem CID 177002457) has the molecular formula C40H64O10 and a molecular weight of 704.94 g/mol. Its IUPAC name is (5R,6R,7S,8S,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-[(2S,3R)-3-methyl-3-propanoyloxiran-2-yl]pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one.

Molecular Properties

Compound Name(5R,6R,7S,8S,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-[(2S,3R)-3-methyl-3-propanoyloxiran-2-yl]pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one
PubChem CID177002457
Molecular FormulaC40H64O10
Molecular Weight704.94 g/mol
Exact Mass704.45
IUPAC Name(5R,6R,7S,8S,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-[(2S,3R)-3-methyl-3-propanoyloxiran-2-yl]pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one
SMILESCCC(=O)[C@]1(C)O[C@H]1[C@H](C)C[C@@H](C)[C@H]1OC(=O)CC2CC=C(C)[C@H](O2)/C(C)=C/CCC[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)/C=C/[C@H](C)[C@H](O)[C@H]1C
InChIInChI=1S/C40H64O10/c1-10-32(42)40(9)39(50-40)26(6)19-25(5)38-27(7)35(44)22(2)15-17-29(47-34-21-31(41)36(45)28(8)46-34)14-12-11-13-23(3)37-24(4)16-18-30(48-37)20-33(43)49-38/h13,15-17,22,25-31,34-39,41,44-45H,10-12,14,18-21H2,1-9H3/b17-15+,23-13+/t22-,25+,26+,27+,28+,29+,30?,31+,34-,35-,36+,37+,38+,39-,40-/m0/s1
InChIKeyGVEDORRFAFEMMD-RUPPVOPFSA-N
XLogP5.75
TPSA144.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.94
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (5R,6R,7S,8S,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-[(2S,3R)-3-methyl-3-propanoyloxiran-2-yl]pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S,8S,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-[(2S,3R)-3-methyl-3-propanoyloxiran-2-yl]pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one?
The IUPAC name of (5R,6R,7S,8S,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-[(2S,3R)-3-methyl-3-propanoyloxiran-2-yl]pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one (CID 177002457) is (5R,6R,7S,8S,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-[(2S,3R)-3-methyl-3-propanoyloxiran-2-yl]pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one.
What is the SMILES notation for (5R,6R,7S,8S,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-[(2S,3R)-3-methyl-3-propanoyloxiran-2-yl]pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one?
The canonical SMILES for (5R,6R,7S,8S,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-[(2S,3R)-3-methyl-3-propanoyloxiran-2-yl]pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one is CCC(=O)[C@]1(C)O[C@H]1[C@H](C)C[C@@H](C)[C@H]1OC(=O)CC2CC=C(C)[C@H](O2)/C(C)=C/CCC[C@@H](O[C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)/C=C/[C@H](C)[C@H](O)[C@H]1C.
What is the InChIKey of (5R,6R,7S,8S,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-[(2S,3R)-3-methyl-3-propanoyloxiran-2-yl]pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one?
The InChIKey is GVEDORRFAFEMMD-RUPPVOPFSA-N. The full InChI is InChI=1S/C40H64O10/c1-10-32(42)40(9)39(50-40)26(6)19-25(5)38-27(7)35(44)22(2)15-17-29(47-34-21-31(41)36(45)28(8)46-34)14-12-11-13-23(3)37-24(4)16-18-30(48-37)20-33(43)49-38/h13,15-17,22,25-31,34-39,41,44-45H,10-12,14,18-21H2,1-9H3/b17-15+,23-13+/t22-,25+,26+,27+,28+,29+,30?,31+,34-,35-,36+,37+,38+,39-,40-/m0/s1.
What are the key properties of (5R,6R,7S,8S,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-[(2S,3R)-3-methyl-3-propanoyloxiran-2-yl]pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one?
(5R,6R,7S,8S,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-[(2S,3R)-3-methyl-3-propanoyloxiran-2-yl]pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one has a molecular weight of 704.94 g/mol, XLogP of 5.75, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S,8S,9E,11R,15E,17R)-11-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-7-hydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-[(2S,3R)-3-methyl-3-propanoyloxiran-2-yl]pentan-2-yl]-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one is sourced from PubChem (CID 177002457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).