(5S,9R,11Z,13R,14S)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one

C33H42O8 — CID 173470810

IUPAC(5S,9R,11Z,13R,14S)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
SMILESCOCOc1cc(OCc2ccc(OC)cc2)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(C)[C@H]1OC(C)(C)O[C@H]1CC=C2
InChIInChI=1S/C33H42O8/c1-21-11-12-22(2)31-28(40-33(4,5)41-31)10-8-9-25-17-27(37-19-24-13-15-26(36-7)16-14-24)18-29(38-20-35-6)30(25)32(34)39-23(21)3/h8-9,11-18,21-23,28,31H,10,19-20H2,1-7H3/b9-8?,12-11-/t21-,22?,23+,28+,31-/m1/s1
InChIKeyPGPQIWOTDLXOJB-XVEGLCNXSA-N
MW566.69 g/mol
LogP6.57
Rot. Bonds7

About (5S,9R,11Z,13R,14S)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one

(5S,9R,11Z,13R,14S)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one (PubChem CID 173470810) has the molecular formula C33H42O8 and a molecular weight of 566.69 g/mol. Its IUPAC name is (5S,9R,11Z,13R,14S)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one.

Molecular Properties

Compound Name(5S,9R,11Z,13R,14S)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
PubChem CID173470810
Molecular FormulaC33H42O8
Molecular Weight566.69 g/mol
Exact Mass566.29
IUPAC Name(5S,9R,11Z,13R,14S)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
SMILESCOCOc1cc(OCc2ccc(OC)cc2)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(C)[C@H]1OC(C)(C)O[C@H]1CC=C2
InChIInChI=1S/C33H42O8/c1-21-11-12-22(2)31-28(40-33(4,5)41-31)10-8-9-25-17-27(37-19-24-13-15-26(36-7)16-14-24)18-29(38-20-35-6)30(25)32(34)39-23(21)3/h8-9,11-18,21-23,28,31H,10,19-20H2,1-7H3/b9-8?,12-11-/t21-,22?,23+,28+,31-/m1/s1
InChIKeyPGPQIWOTDLXOJB-XVEGLCNXSA-N
XLogP6.57
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.69
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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,9R,11Z,13R,14S)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,9R,11Z,13R,14S)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one?
The IUPAC name of (5S,9R,11Z,13R,14S)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one (CID 173470810) is (5S,9R,11Z,13R,14S)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one.
What is the SMILES notation for (5S,9R,11Z,13R,14S)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one?
The canonical SMILES for (5S,9R,11Z,13R,14S)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one is COCOc1cc(OCc2ccc(OC)cc2)cc2c1C(=O)O[C@@H](C)[C@H](C)/C=C\C(C)[C@H]1OC(C)(C)O[C@H]1CC=C2.
What is the InChIKey of (5S,9R,11Z,13R,14S)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one?
The InChIKey is PGPQIWOTDLXOJB-XVEGLCNXSA-N. The full InChI is InChI=1S/C33H42O8/c1-21-11-12-22(2)31-28(40-33(4,5)41-31)10-8-9-25-17-27(37-19-24-13-15-26(36-7)16-14-24)18-29(38-20-35-6)30(25)32(34)39-23(21)3/h8-9,11-18,21-23,28,31H,10,19-20H2,1-7H3/b9-8?,12-11-/t21-,22?,23+,28+,31-/m1/s1.
What are the key properties of (5S,9R,11Z,13R,14S)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one?
(5S,9R,11Z,13R,14S)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one has a molecular weight of 566.69 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9R,11Z,13R,14S)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one is sourced from PubChem (CID 173470810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).