[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate

C44H68O14 — CID 57327134

IUPAC[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
SMILESC=C1C[C@H]2C[C@@H]3O[C@H](C[C@@H](O)CC(=O)O[C@@H](CO)C[C@@H]4C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O4)C(C)(C)/C=C\[C@@H](C1)O2)C[C@H](OC(C)=O)C3(C)C
InChIInChI=1S/C44H68O14/c1-9-10-11-12-13-14-38(48)57-41-29(20-39(49)52-8)19-34-23-35(26-45)56-40(50)22-30(47)21-33-25-36(53-28(3)46)43(6,7)37(55-33)24-32-18-27(2)17-31(54-32)15-16-42(4,5)44(41,51)58-34/h15-16,20,30-37,41,45,47,51H,2,9-14,17-19,21-26H2,1,3-8H3/b16-15-,29-20+/t30-,31+,32+,33-,34+,35-,36+,37+,41+,44-/m1/s1
InChIKeyFWRQOJKFXRKUMJ-GAVSUVFLSA-N
MW821.01 g/mol
LogP5.48
Rot. Bonds10

About [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate

[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate (PubChem CID 57327134) has the molecular formula C44H68O14 and a molecular weight of 821.01 g/mol. Its IUPAC name is [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate.

Molecular Properties

Compound Name[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
PubChem CID57327134
Molecular FormulaC44H68O14
Molecular Weight821.01 g/mol
Exact Mass820.46
IUPAC Name[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate
SMILESC=C1C[C@H]2C[C@@H]3O[C@H](C[C@@H](O)CC(=O)O[C@@H](CO)C[C@@H]4C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O4)C(C)(C)/C=C\[C@@H](C1)O2)C[C@H](OC(C)=O)C3(C)C
InChIInChI=1S/C44H68O14/c1-9-10-11-12-13-14-38(48)57-41-29(20-39(49)52-8)19-34-23-35(26-45)56-40(50)22-30(47)21-33-25-36(53-28(3)46)43(6,7)37(55-33)24-32-18-27(2)17-31(54-32)15-16-42(4,5)44(41,51)58-34/h15-16,20,30-37,41,45,47,51H,2,9-14,17-19,21-26H2,1,3-8H3/b16-15-,29-20+/t30-,31+,32+,33-,34+,35-,36+,37+,41+,44-/m1/s1
InChIKeyFWRQOJKFXRKUMJ-GAVSUVFLSA-N
XLogP5.48
TPSA193.58 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.01
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
The IUPAC name of [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate (CID 57327134) is [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate.
What is the SMILES notation for [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
The canonical SMILES for [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate is C=C1C[C@H]2C[C@@H]3O[C@H](C[C@@H](O)CC(=O)O[C@@H](CO)C[C@@H]4C/C(=C\C(=O)OC)[C@H](OC(=O)CCCCCCC)[C@@](O)(O4)C(C)(C)/C=C\[C@@H](C1)O2)C[C@H](OC(C)=O)C3(C)C.
What is the InChIKey of [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
The InChIKey is FWRQOJKFXRKUMJ-GAVSUVFLSA-N. The full InChI is InChI=1S/C44H68O14/c1-9-10-11-12-13-14-38(48)57-41-29(20-39(49)52-8)19-34-23-35(26-45)56-40(50)22-30(47)21-33-25-36(53-28(3)46)43(6,7)37(55-33)24-32-18-27(2)17-31(54-32)15-16-42(4,5)44(41,51)58-34/h15-16,20,30-37,41,45,47,51H,2,9-14,17-19,21-26H2,1,3-8H3/b16-15-,29-20+/t30-,31+,32+,33-,34+,35-,36+,37+,41+,44-/m1/s1.
What are the key properties of [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate?
[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate has a molecular weight of 821.01 g/mol, XLogP of 5.48, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-5-methylidene-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate is sourced from PubChem (CID 57327134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).