(1S,3Z,5S,9S,11R,14R)-17-methoxy-4,11,14-trimethyl-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-7,10,16-trione

C23H32O6 — CID 139590225

IUPAC(1S,3Z,5S,9S,11R,14R)-17-methoxy-4,11,14-trimethyl-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-7,10,16-trione
SMILESCOC1=C(C(C)C)[C@@H]2C/C=C(/C)[C@H]3OC(=O)C[C@@H]3C(=O)[C@H](C)CC[C@@]2(C)OC1=O
InChIInChI=1S/C23H32O6/c1-12(2)18-16-8-7-14(4)20-15(11-17(24)28-20)19(25)13(3)9-10-23(16,5)29-22(26)21(18)27-6/h7,12-13,15-16,20H,8-11H2,1-6H3/b14-7-/t13-,15-,16+,20-,23-/m1/s1
InChIKeyLDNGIXCVOPOZFN-LWEBIHICSA-N
MW404.50 g/mol
LogP3.74
Rot. Bonds2

About (1S,3Z,5S,9S,11R,14R)-17-methoxy-4,11,14-trimethyl-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-7,10,16-trione

(1S,3Z,5S,9S,11R,14R)-17-methoxy-4,11,14-trimethyl-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-7,10,16-trione (PubChem CID 139590225) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is (1S,3Z,5S,9S,11R,14R)-17-methoxy-4,11,14-trimethyl-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-7,10,16-trione.

Molecular Properties

Compound Name(1S,3Z,5S,9S,11R,14R)-17-methoxy-4,11,14-trimethyl-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-7,10,16-trione
PubChem CID139590225
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name(1S,3Z,5S,9S,11R,14R)-17-methoxy-4,11,14-trimethyl-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-7,10,16-trione
SMILESCOC1=C(C(C)C)[C@@H]2C/C=C(/C)[C@H]3OC(=O)C[C@@H]3C(=O)[C@H](C)CC[C@@]2(C)OC1=O
InChIInChI=1S/C23H32O6/c1-12(2)18-16-8-7-14(4)20-15(11-17(24)28-20)19(25)13(3)9-10-23(16,5)29-22(26)21(18)27-6/h7,12-13,15-16,20H,8-11H2,1-6H3/b14-7-/t13-,15-,16+,20-,23-/m1/s1
InChIKeyLDNGIXCVOPOZFN-LWEBIHICSA-N
XLogP3.74
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3Z,5S,9S,11R,14R)-17-methoxy-4,11,14-trimethyl-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-7,10,16-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3Z,5S,9S,11R,14R)-17-methoxy-4,11,14-trimethyl-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-7,10,16-trione?
The IUPAC name of (1S,3Z,5S,9S,11R,14R)-17-methoxy-4,11,14-trimethyl-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-7,10,16-trione (CID 139590225) is (1S,3Z,5S,9S,11R,14R)-17-methoxy-4,11,14-trimethyl-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-7,10,16-trione.
What is the SMILES notation for (1S,3Z,5S,9S,11R,14R)-17-methoxy-4,11,14-trimethyl-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-7,10,16-trione?
The canonical SMILES for (1S,3Z,5S,9S,11R,14R)-17-methoxy-4,11,14-trimethyl-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-7,10,16-trione is COC1=C(C(C)C)[C@@H]2C/C=C(/C)[C@H]3OC(=O)C[C@@H]3C(=O)[C@H](C)CC[C@@]2(C)OC1=O.
What is the InChIKey of (1S,3Z,5S,9S,11R,14R)-17-methoxy-4,11,14-trimethyl-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-7,10,16-trione?
The InChIKey is LDNGIXCVOPOZFN-LWEBIHICSA-N. The full InChI is InChI=1S/C23H32O6/c1-12(2)18-16-8-7-14(4)20-15(11-17(24)28-20)19(25)13(3)9-10-23(16,5)29-22(26)21(18)27-6/h7,12-13,15-16,20H,8-11H2,1-6H3/b14-7-/t13-,15-,16+,20-,23-/m1/s1.
What are the key properties of (1S,3Z,5S,9S,11R,14R)-17-methoxy-4,11,14-trimethyl-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-7,10,16-trione?
(1S,3Z,5S,9S,11R,14R)-17-methoxy-4,11,14-trimethyl-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-7,10,16-trione has a molecular weight of 404.50 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z,5S,9S,11R,14R)-17-methoxy-4,11,14-trimethyl-18-propan-2-yl-6,15-dioxatricyclo[12.4.0.05,9]octadeca-3,17-diene-7,10,16-trione is sourced from PubChem (CID 139590225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).