(5S,11Z)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-16-one;(5S,11Z)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraene-10,16-dione

C48H66O16 — CID 162216827

IUPAC(5S,11Z)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-16-one;(5S,11Z)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraene-10,16-dione
SMILESCOCOc1cc(OC)cc2c1C(=O)OC(C)C/C=C\C(=O)C1OC(C)(C)O[C@H]1CCC2.COCOc1cc(OC)cc2c1C(=O)OC(C)C/C=C\C(O)C1OC(C)(C)O[C@H]1CCC2
InChIInChI=1S/C24H34O8.C24H32O8/c2*1-15-8-6-10-18(25)22-19(31-24(2,3)32-22)11-7-9-16-12-17(28-5)13-20(29-14-27-4)21(16)23(26)30-15/h6,10,12-13,15,18-19,22,25H,7-9,11,14H2,1-5H3;6,10,12-13,15,19,22H,7-9,11,14H2,1-5H3/b2*10-6-/t15?,18?,19-,22?;15?,19-,22?/m00/s1
InChIKeyZTOSHZYHVWTADM-NCRJHVLBSA-N
MW899.04 g/mol
LogP6.98
Rot. Bonds8

About (5S,11Z)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-16-one;(5S,11Z)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraene-10,16-dione

(5S,11Z)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-16-one;(5S,11Z)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraene-10,16-dione (PubChem CID 162216827) has the molecular formula C48H66O16 and a molecular weight of 899.04 g/mol. Its IUPAC name is (5S,11Z)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-16-one;(5S,11Z)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraene-10,16-dione.

Molecular Properties

Compound Name(5S,11Z)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-16-one;(5S,11Z)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraene-10,16-dione
PubChem CID162216827
Molecular FormulaC48H66O16
Molecular Weight899.04 g/mol
Exact Mass898.44
IUPAC Name(5S,11Z)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-16-one;(5S,11Z)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraene-10,16-dione
SMILESCOCOc1cc(OC)cc2c1C(=O)OC(C)C/C=C\C(=O)C1OC(C)(C)O[C@H]1CCC2.COCOc1cc(OC)cc2c1C(=O)OC(C)C/C=C\C(O)C1OC(C)(C)O[C@H]1CCC2
InChIInChI=1S/C24H34O8.C24H32O8/c2*1-15-8-6-10-18(25)22-19(31-24(2,3)32-22)11-7-9-16-12-17(28-5)13-20(29-14-27-4)21(16)23(26)30-15/h6,10,12-13,15,18-19,22,25H,7-9,11,14H2,1-5H3;6,10,12-13,15,19,22H,7-9,11,14H2,1-5H3/b2*10-6-/t15?,18?,19-,22?;15?,19-,22?/m00/s1
InChIKeyZTOSHZYHVWTADM-NCRJHVLBSA-N
XLogP6.98
TPSA182.20 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.04
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5S,11Z)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-16-one;(5S,11Z)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraene-10,16-dione with MolForge

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Related Compounds

(5R,11Z)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraene-10,16-dione
CID 58750064
(11Z)-7,7,14,18,20-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(21),11,17,19-tetraene-10,16-dione
CID 71100309
(5S)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-13-(trifluoromethyl)-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
CID 91024332
(2E,5S,11E)-11-fluoro-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione
CID 89025127
(12S,14Z,17R,18R)-16-hydroxy-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-10-one;[(12S,14Z,17R,18R)-6-methoxy-8-(methoxymethoxy)-12,20,20-trimethyl-10-oxo-11,19,21-trioxatetracyclo[15.2.2.01,18.04,9]henicosa-4(9),5,7,14-tetraen-16-yl] benzoate
CID 157348135
(2E,11Z,13R)-10-hydroxy-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one;methane;(2E,11Z,13R)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione
CID 159794507
(2E,5S,9S,11Z,14S)-18-hydroxy-20-methoxy-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione;(2E,5S,9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaene-10,16-dione
CID 158419290
(2E,5S,9R,11Z,13R,14S)-20-(difluoromethoxy)-10-hydroxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
CID 59467074
(4S,6Z,9S,10R)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione
CID 6918504
(6R,10S,12E,15S)-21-methoxy-19-(methoxymethoxy)-8,8,15-trimethyl-7,9-dioxatetracyclo[16.4.0.02,4.06,10]docosa-1(18),12,19,21-tetraene-11,17-dione
CID 58750389
[(5S,13R,14S)-20-methoxy-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate
CID 90833514
(2R,4R,6S,10S,12E,15S)-19-hydroxy-21-methoxy-8,8,15-trimethyl-3,7,9,16-tetraoxatetracyclo[16.4.0.02,4.06,10]docosa-1(18),12,19,21-tetraene-11,17-dione
CID 11122608

Frequently Asked Questions

What is the IUPAC name of (5S,11Z)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-16-one;(5S,11Z)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraene-10,16-dione?
The IUPAC name of (5S,11Z)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-16-one;(5S,11Z)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraene-10,16-dione (CID 162216827) is (5S,11Z)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-16-one;(5S,11Z)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraene-10,16-dione.
What is the SMILES notation for (5S,11Z)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-16-one;(5S,11Z)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraene-10,16-dione?
The canonical SMILES for (5S,11Z)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-16-one;(5S,11Z)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraene-10,16-dione is COCOc1cc(OC)cc2c1C(=O)OC(C)C/C=C\C(=O)C1OC(C)(C)O[C@H]1CCC2.COCOc1cc(OC)cc2c1C(=O)OC(C)C/C=C\C(O)C1OC(C)(C)O[C@H]1CCC2.
What is the InChIKey of (5S,11Z)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-16-one;(5S,11Z)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraene-10,16-dione?
The InChIKey is ZTOSHZYHVWTADM-NCRJHVLBSA-N. The full InChI is InChI=1S/C24H34O8.C24H32O8/c2*1-15-8-6-10-18(25)22-19(31-24(2,3)32-22)11-7-9-16-12-17(28-5)13-20(29-14-27-4)21(16)23(26)30-15/h6,10,12-13,15,18-19,22,25H,7-9,11,14H2,1-5H3;6,10,12-13,15,19,22H,7-9,11,14H2,1-5H3/b2*10-6-/t15?,18?,19-,22?;15?,19-,22?/m00/s1.
What are the key properties of (5S,11Z)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-16-one;(5S,11Z)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraene-10,16-dione?
(5S,11Z)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-16-one;(5S,11Z)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraene-10,16-dione has a molecular weight of 899.04 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,11Z)-10-hydroxy-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraen-16-one;(5S,11Z)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),11,18,20-tetraene-10,16-dione is sourced from PubChem (CID 162216827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).