[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-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

C44H68O15 — CID 155539460

IUPAC[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-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@]3(O)O[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/C44H68O15/c1-9-10-11-12-13-14-37(48)57-40-29(20-38(49)53-8)19-32-23-35(26-45)56-39(50)22-30(47)21-33-24-36(54-28(3)46)42(6,7)43(51,58-33)25-34-18-27(2)17-31(55-34)15-16-41(4,5)44(40,52)59-32/h15-16,20,30-36,40,45,47,51-52H,2,9-14,17-19,21-26H2,1,3-8H3/b16-15+,29-20+/t30-,31+,32+,33-,34+,35-,36+,40+,43+,44-/m1/s1
InChIKeyUDSQPXVXFQXRAO-AQLDYIDOSA-N
MW837.01 g/mol
LogP4.80
Rot. Bonds10

About [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-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-1,11,21-trihydroxy-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 155539460) has the molecular formula C44H68O15 and a molecular weight of 837.01 g/mol. Its IUPAC name is [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-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-1,11,21-trihydroxy-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 CID155539460
Molecular FormulaC44H68O15
Molecular Weight837.01 g/mol
Exact Mass836.46
IUPAC Name[(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-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@]3(O)O[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/C44H68O15/c1-9-10-11-12-13-14-37(48)57-40-29(20-38(49)53-8)19-32-23-35(26-45)56-39(50)22-30(47)21-33-24-36(54-28(3)46)42(6,7)43(51,58-33)25-34-18-27(2)17-31(55-34)15-16-41(4,5)44(40,52)59-32/h15-16,20,30-36,40,45,47,51-52H,2,9-14,17-19,21-26H2,1,3-8H3/b16-15+,29-20+/t30-,31+,32+,33-,34+,35-,36+,40+,43+,44-/m1/s1
InChIKeyUDSQPXVXFQXRAO-AQLDYIDOSA-N
XLogP4.80
TPSA213.81 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.01
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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-1,11,21-trihydroxy-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-1,11,21-trihydroxy-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-1,11,21-trihydroxy-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 155539460) is [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-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-1,11,21-trihydroxy-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-1,11,21-trihydroxy-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@]3(O)O[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-1,11,21-trihydroxy-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 UDSQPXVXFQXRAO-AQLDYIDOSA-N. The full InChI is InChI=1S/C44H68O15/c1-9-10-11-12-13-14-37(48)57-40-29(20-38(49)53-8)19-32-23-35(26-45)56-39(50)22-30(47)21-33-24-36(54-28(3)46)42(6,7)43(51,58-33)25-34-18-27(2)17-31(55-34)15-16-41(4,5)44(40,52)59-32/h15-16,20,30-36,40,45,47,51-52H,2,9-14,17-19,21-26H2,1,3-8H3/b16-15+,29-20+/t30-,31+,32+,33-,34+,35-,36+,40+,43+,44-/m1/s1.
What are the key properties of [(1S,3S,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-acetyloxy-1,11,21-trihydroxy-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-1,11,21-trihydroxy-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 837.01 g/mol, XLogP of 4.80, 10 rotatable bonds, 4 hydrogen bond donors, and 15 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-1,11,21-trihydroxy-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 155539460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).