(11-acetyloxy-3-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate

C30H38O10 — CID 74336539

IUPAC(11-acetyloxy-3-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1c2cc(OC)c(OC)c(O)c2-c2c(cc(OC)c(OC)c2OC)C(OC(C)=O)C(C)C1C
InChIInChI=1S/C30H38O10/c1-11-14(2)30(33)40-26-16(4)15(3)25(39-17(5)31)19-13-21(35-7)28(37-9)29(38-10)23(19)22-18(26)12-20(34-6)27(36-8)24(22)32/h11-13,15-16,25-26,32H,1-10H3
InChIKeyMLZWZUMLLVUXMT-UHFFFAOYSA-N
MW558.62 g/mol
LogP5.54
Rot. Bonds8

About (11-acetyloxy-3-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate

(11-acetyloxy-3-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate (PubChem CID 74336539) has the molecular formula C30H38O10 and a molecular weight of 558.62 g/mol. Its IUPAC name is (11-acetyloxy-3-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate.

Molecular Properties

Compound Name(11-acetyloxy-3-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate
PubChem CID74336539
Molecular FormulaC30H38O10
Molecular Weight558.62 g/mol
Exact Mass558.25
IUPAC Name(11-acetyloxy-3-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1c2cc(OC)c(OC)c(O)c2-c2c(cc(OC)c(OC)c2OC)C(OC(C)=O)C(C)C1C
InChIInChI=1S/C30H38O10/c1-11-14(2)30(33)40-26-16(4)15(3)25(39-17(5)31)19-13-21(35-7)28(37-9)29(38-10)23(19)22-18(26)12-20(34-6)27(36-8)24(22)32/h11-13,15-16,25-26,32H,1-10H3
InChIKeyMLZWZUMLLVUXMT-UHFFFAOYSA-N
XLogP5.54
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.62
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (11-acetyloxy-3-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (11-acetyloxy-3-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate?
The IUPAC name of (11-acetyloxy-3-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate (CID 74336539) is (11-acetyloxy-3-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate.
What is the SMILES notation for (11-acetyloxy-3-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate?
The canonical SMILES for (11-acetyloxy-3-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate is CC=C(C)C(=O)OC1c2cc(OC)c(OC)c(O)c2-c2c(cc(OC)c(OC)c2OC)C(OC(C)=O)C(C)C1C.
What is the InChIKey of (11-acetyloxy-3-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate?
The InChIKey is MLZWZUMLLVUXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O10/c1-11-14(2)30(33)40-26-16(4)15(3)25(39-17(5)31)19-13-21(35-7)28(37-9)29(38-10)23(19)22-18(26)12-20(34-6)27(36-8)24(22)32/h11-13,15-16,25-26,32H,1-10H3.
What are the key properties of (11-acetyloxy-3-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate?
(11-acetyloxy-3-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate has a molecular weight of 558.62 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (11-acetyloxy-3-hydroxy-4,5,14,15,16-pentamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) 2-methylbut-2-enoate is sourced from PubChem (CID 74336539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).