[(1S,3S,5Z,7R,8E,11R,13E,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] butanoate

C41H62O15 — CID 6473740

IUPAC[(1S,3S,5Z,7R,8E,11R,13E,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] butanoate
SMILESCCCC(=O)O[C@H]1C[C@H]2C[C@@H](O)CC(=O)O[C@@H]([C@H](C)O)C[C@@H]3C/C(=C\C(=O)OC)C[C@@](O)(O3)C(C)(C)/C=C/[C@H]3C/C(=C\C(=O)OC)C[C@@H](C[C@](O)(O2)C1(C)C)O3
InChIInChI=1S/C41H62O15/c1-9-10-34(44)54-33-21-30-18-27(43)19-37(47)53-32(24(2)42)20-29-15-26(17-36(46)51-8)22-40(48,55-29)38(3,4)12-11-28-13-25(16-35(45)50-7)14-31(52-28)23-41(49,56-30)39(33,5)6/h11-12,16-17,24,27-33,42-43,48-49H,9-10,13-15,18-23H2,1-8H3/b12-11+,25-16+,26-17+/t24-,27+,28-,29-,30+,31-,32+,33-,40+,41-/m0/s1
InChIKeyUYHQBUSZLQOCRF-OYLGSXELSA-N
MW794.93 g/mol
LogP3.63
Rot. Bonds6

About [(1S,3S,5Z,7R,8E,11R,13E,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] butanoate

[(1S,3S,5Z,7R,8E,11R,13E,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] butanoate (PubChem CID 6473740) has the molecular formula C41H62O15 and a molecular weight of 794.93 g/mol. Its IUPAC name is [(1S,3S,5Z,7R,8E,11R,13E,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] butanoate.

Molecular Properties

Compound Name[(1S,3S,5Z,7R,8E,11R,13E,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] butanoate
PubChem CID6473740
Molecular FormulaC41H62O15
Molecular Weight794.93 g/mol
Exact Mass794.41
IUPAC Name[(1S,3S,5Z,7R,8E,11R,13E,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] butanoate
SMILESCCCC(=O)O[C@H]1C[C@H]2C[C@@H](O)CC(=O)O[C@@H]([C@H](C)O)C[C@@H]3C/C(=C\C(=O)OC)C[C@@](O)(O3)C(C)(C)/C=C/[C@H]3C/C(=C\C(=O)OC)C[C@@H](C[C@](O)(O2)C1(C)C)O3
InChIInChI=1S/C41H62O15/c1-9-10-34(44)54-33-21-30-18-27(43)19-37(47)53-32(24(2)42)20-29-15-26(17-36(46)51-8)22-40(48,55-29)38(3,4)12-11-28-13-25(16-35(45)50-7)14-31(52-28)23-41(49,56-30)39(33,5)6/h11-12,16-17,24,27-33,42-43,48-49H,9-10,13-15,18-23H2,1-8H3/b12-11+,25-16+,26-17+/t24-,27+,28-,29-,30+,31-,32+,33-,40+,41-/m0/s1
InChIKeyUYHQBUSZLQOCRF-OYLGSXELSA-N
XLogP3.63
TPSA213.81 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.93
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(1S,3S,5Z,7R,8E,11R,13E,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5Z,7R,8E,11R,13E,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] butanoate?
The IUPAC name of [(1S,3S,5Z,7R,8E,11R,13E,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] butanoate (CID 6473740) is [(1S,3S,5Z,7R,8E,11R,13E,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] butanoate.
What is the SMILES notation for [(1S,3S,5Z,7R,8E,11R,13E,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] butanoate?
The canonical SMILES for [(1S,3S,5Z,7R,8E,11R,13E,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] butanoate is CCCC(=O)O[C@H]1C[C@H]2C[C@@H](O)CC(=O)O[C@@H]([C@H](C)O)C[C@@H]3C/C(=C\C(=O)OC)C[C@@](O)(O3)C(C)(C)/C=C/[C@H]3C/C(=C\C(=O)OC)C[C@@H](C[C@](O)(O2)C1(C)C)O3.
What is the InChIKey of [(1S,3S,5Z,7R,8E,11R,13E,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] butanoate?
The InChIKey is UYHQBUSZLQOCRF-OYLGSXELSA-N. The full InChI is InChI=1S/C41H62O15/c1-9-10-34(44)54-33-21-30-18-27(43)19-37(47)53-32(24(2)42)20-29-15-26(17-36(46)51-8)22-40(48,55-29)38(3,4)12-11-28-13-25(16-35(45)50-7)14-31(52-28)23-41(49,56-30)39(33,5)6/h11-12,16-17,24,27-33,42-43,48-49H,9-10,13-15,18-23H2,1-8H3/b12-11+,25-16+,26-17+/t24-,27+,28-,29-,30+,31-,32+,33-,40+,41-/m0/s1.
What are the key properties of [(1S,3S,5Z,7R,8E,11R,13E,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] butanoate?
[(1S,3S,5Z,7R,8E,11R,13E,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] butanoate has a molecular weight of 794.93 g/mol, XLogP of 3.63, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5Z,7R,8E,11R,13E,15S,17R,21R,23R,25S)-1,11,21-trihydroxy-17-[(1S)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-25-yl] butanoate is sourced from PubChem (CID 6473740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).