(1S,6R,13R)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one;(1R,6R,13S)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one

C48H48O12 — CID 56669422

IUPAC(1S,6R,13R)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one;(1R,6R,13S)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
SMILESC=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@]2(C)C3=O)O1.C=C(C)[C@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@]2(C)C3=O)O1
InChIInChI=1S/2C24H24O6/c2*1-12(2)17-8-14-16(29-17)7-6-13-22(14)30-21-11-28-18-10-20(27-5)19(26-4)9-15(18)24(21,3)23(13)25/h2*6-7,9-10,17,21H,1,8,11H2,2-5H3/t17-,21+,24+;17-,21-,24-/m11/s1
InChIKeyWUNJBMHGUQNSCK-NAUFYFGESA-N
MW816.90 g/mol
LogP7.75
Rot. Bonds6

About (1S,6R,13R)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one;(1R,6R,13S)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one

(1S,6R,13R)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one;(1R,6R,13S)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one (PubChem CID 56669422) has the molecular formula C48H48O12 and a molecular weight of 816.90 g/mol. Its IUPAC name is (1S,6R,13R)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one;(1R,6R,13S)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one.

Molecular Properties

Compound Name(1S,6R,13R)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one;(1R,6R,13S)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
PubChem CID56669422
Molecular FormulaC48H48O12
Molecular Weight816.90 g/mol
Exact Mass816.31
IUPAC Name(1S,6R,13R)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one;(1R,6R,13S)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
SMILESC=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@]2(C)C3=O)O1.C=C(C)[C@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@]2(C)C3=O)O1
InChIInChI=1S/2C24H24O6/c2*1-12(2)17-8-14-16(29-17)7-6-13-22(14)30-21-11-28-18-10-20(27-5)19(26-4)9-15(18)24(21,3)23(13)25/h2*6-7,9-10,17,21H,1,8,11H2,2-5H3/t17-,21+,24+;17-,21-,24-/m11/s1
InChIKeyWUNJBMHGUQNSCK-NAUFYFGESA-N
XLogP7.75
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.90
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S,6R,13R)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one;(1R,6R,13S)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,13R)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one;(1R,6R,13S)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one?
The IUPAC name of (1S,6R,13R)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one;(1R,6R,13S)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one (CID 56669422) is (1S,6R,13R)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one;(1R,6R,13S)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one.
What is the SMILES notation for (1S,6R,13R)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one;(1R,6R,13S)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one?
The canonical SMILES for (1S,6R,13R)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one;(1R,6R,13S)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one is C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@]2(C)C3=O)O1.C=C(C)[C@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@]2(C)C3=O)O1.
What is the InChIKey of (1S,6R,13R)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one;(1R,6R,13S)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one?
The InChIKey is WUNJBMHGUQNSCK-NAUFYFGESA-N. The full InChI is InChI=1S/2C24H24O6/c2*1-12(2)17-8-14-16(29-17)7-6-13-22(14)30-21-11-28-18-10-20(27-5)19(26-4)9-15(18)24(21,3)23(13)25/h2*6-7,9-10,17,21H,1,8,11H2,2-5H3/t17-,21+,24+;17-,21-,24-/m11/s1.
What are the key properties of (1S,6R,13R)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one;(1R,6R,13S)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one?
(1S,6R,13R)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one;(1R,6R,13S)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one has a molecular weight of 816.90 g/mol, XLogP of 7.75, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,13R)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one;(1R,6R,13S)-16,17-dimethoxy-13-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one is sourced from PubChem (CID 56669422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).