[(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,21S,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-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

About [(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,21S,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-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,8Z,11S,12S,13E,15S,17R,21S,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-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 135844176) has the molecular formula C45H68O17 and a molecular weight of 881.02 g/mol. Its IUPAC name is [(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,21S,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-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,8Z,11S,12S,13E,15S,17R,21S,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-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	135844176
Molecular Formula	C45H68O17
Molecular Weight	881.02 g/mol
Exact Mass	880.45
IUPAC Name	[(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,21S,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-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
SMILES	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@H](OC(=O)CCC)[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
InChI	InChI=1S/C45H68O17/c1-10-12-36(48)59-35-24-32-21-29(47)22-40(52)58-34(26(3)46)23-31-19-28(20-39(51)56-9)41(60-37(49)13-11-2)45(54,62-31)42(4,5)15-14-30-16-27(18-38(50)55-8)17-33(57-30)25-44(53,61-32)43(35,6)7/h14-15,18,20,26,29-35,41,46-47,53-54H,10-13,16-17,19,21-25H2,1-9H3/b15-14-,27-18+,28-20+/t26-,29+,30+,31+,32-,33+,34-,35+,41+,44+,45-/m1/s1
InChIKey	SZVIECHSRIAHOF-VCPDCABPSA-N
XLogP	3.95
TPSA	240.11 Å²
H-Bond Donors	4
H-Bond Acceptors	17
Rotatable Bonds	9
Heavy Atoms	62
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.02
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,21S,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-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,8Z,11S,12S,13E,15S,17R,21S,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-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 135844176) is [(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,21S,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-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,8Z,11S,12S,13E,15S,17R,21S,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-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,8Z,11S,12S,13E,15S,17R,21S,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-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@H](OC(=O)CCC)[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,8Z,11S,12S,13E,15S,17R,21S,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-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 SZVIECHSRIAHOF-VCPDCABPSA-N. The full InChI is InChI=1S/C45H68O17/c1-10-12-36(48)59-35-24-32-21-29(47)22-40(52)58-34(26(3)46)23-31-19-28(20-39(51)56-9)41(60-37(49)13-11-2)45(54,62-31)42(4,5)15-14-30-16-27(18-38(50)55-8)17-33(57-30)25-44(53,61-32)43(35,6)7/h14-15,18,20,26,29-35,41,46-47,53-54H,10-13,16-17,19,21-25H2,1-9H3/b15-14-,27-18+,28-20+/t26-,29+,30+,31+,32-,33+,34-,35+,41+,44+,45-/m1/s1.

What are the key properties of [(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,21S,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-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?

Where does this data come from?

All data for [(1S,3S,5Z,7R,8Z,11S,12S,13E,15S,17R,21S,23R,25S)-12-butanoyloxy-1,11,21-trihydroxy-17-[(1R)-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 135844176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).