16,17-dimethoxy-12-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-hexaene;(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate

C31H35NO10 — CID 143678971

IUPAC16,17-dimethoxy-12-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-hexaene;(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate
SMILESC=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3C)O1.COCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C24H26O5.C7H9NO5/c1-12(2)18-9-16-17(28-18)7-6-14-13(3)23-15-8-20(25-4)21(26-5)10-19(15)27-11-22(23)29-24(14)16;1-12-4-7(11)13-8-5(9)2-3-6(8)10/h6-8,10,13,18,22-23H,1,9,11H2,2-5H3;2-4H2,1H3
InChIKeyHSMYFOBAKAVIHN-UHFFFAOYSA-N
MW581.62 g/mol
LogP3.86
Rot. Bonds6

About 16,17-dimethoxy-12-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-hexaene;(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate

16,17-dimethoxy-12-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-hexaene;(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate (PubChem CID 143678971) has the molecular formula C31H35NO10 and a molecular weight of 581.62 g/mol. Its IUPAC name is 16,17-dimethoxy-12-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-hexaene;(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate.

Molecular Properties

Compound Name16,17-dimethoxy-12-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-hexaene;(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate
PubChem CID143678971
Molecular FormulaC31H35NO10
Molecular Weight581.62 g/mol
Exact Mass581.23
IUPAC Name16,17-dimethoxy-12-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-hexaene;(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate
SMILESC=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3C)O1.COCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C24H26O5.C7H9NO5/c1-12(2)18-9-16-17(28-18)7-6-14-13(3)23-15-8-20(25-4)21(26-5)10-19(15)27-11-22(23)29-24(14)16;1-12-4-7(11)13-8-5(9)2-3-6(8)10/h6-8,10,13,18,22-23H,1,9,11H2,2-5H3;2-4H2,1H3
InChIKeyHSMYFOBAKAVIHN-UHFFFAOYSA-N
XLogP3.86
TPSA119.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.62
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 16,17-dimethoxy-12-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-hexaene;(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate with MolForge

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Related Compounds

acetic acid;bis((1S,6R,13S)-16,17-dimethoxy-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 139066538
2-[(1S,6S,13S)-16,17-dimethoxy-12-oxo-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-6-yl]prop-2-enyl acetate
CID 42554652
tert-butyl N-aminocarbamate;2-[(Z)-[(1S,6R,13R)-16,17-dimethoxy-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-ylidene]amino]oxy-N-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide;(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[(Z)-[(1S,6R,13R)-16,17-dimethoxy-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-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate;methane
CID 172987562
CID 57401744
CID 57401744
13-(fluoromethyl)-16,17-dimethoxy-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-ol
CID 89187185
6-but-1-en-2-yl-16-methoxy-17-methyl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14(19),15,17-hexaen-12-one
CID 163059146
[(1S,13S,14R)-17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),5,10,15,17,19-heptaen-13-yl] acetate
CID 71457424
(1S,6R,12S,13R)-6-(1,2-ditritiopropan-2-yl)-16,17-dimethoxy-12-tritio-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol
CID 10525276
(1R,6R,13S)-16,17-dimethoxy-6-[3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyprop-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 162947338
16,17-dimethoxy-6-[3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyprop-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 4586437
(1R,6S,13R)-16,17-dimethoxy-6-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyprop-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 154701554
(1S,6S,13S)-16,17-dimethoxy-6-[3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyprop-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 124904204

Frequently Asked Questions

What is the IUPAC name of 16,17-dimethoxy-12-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-hexaene;(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate?
The IUPAC name of 16,17-dimethoxy-12-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-hexaene;(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate (CID 143678971) is 16,17-dimethoxy-12-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-hexaene;(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate.
What is the SMILES notation for 16,17-dimethoxy-12-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-hexaene;(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate?
The canonical SMILES for 16,17-dimethoxy-12-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-hexaene;(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate is C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3C)O1.COCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 16,17-dimethoxy-12-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-hexaene;(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate?
The InChIKey is HSMYFOBAKAVIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O5.C7H9NO5/c1-12(2)18-9-16-17(28-18)7-6-14-13(3)23-15-8-20(25-4)21(26-5)10-19(15)27-11-22(23)29-24(14)16;1-12-4-7(11)13-8-5(9)2-3-6(8)10/h6-8,10,13,18,22-23H,1,9,11H2,2-5H3;2-4H2,1H3.
What are the key properties of 16,17-dimethoxy-12-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-hexaene;(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate?
16,17-dimethoxy-12-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-hexaene;(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate has a molecular weight of 581.62 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dimethoxy-12-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-hexaene;(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate is sourced from PubChem (CID 143678971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).