16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol

C21H32O7 — CID 73023947

IUPAC16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol
SMILESC=C1C2CCC3C45C(O)CCC(C)(C)C4C(O)C(O)(OC5OC)C3(C1O)C2O
InChIInChI=1S/C21H32O7/c1-9-10-5-6-11-19-12(22)7-8-18(2,3)13(19)16(25)21(26,28-17(19)27-4)20(11,14(9)23)15(10)24/h10-17,22-26H,1,5-8H2,2-4H3
InChIKeyIGWYEXHQPGSZHK-UHFFFAOYSA-N
MW396.48 g/mol
LogP0.14
Rot. Bonds1

About 16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol

16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol (PubChem CID 73023947) has the molecular formula C21H32O7 and a molecular weight of 396.48 g/mol. Its IUPAC name is 16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol.

Molecular Properties

Compound Name16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol
PubChem CID73023947
Molecular FormulaC21H32O7
Molecular Weight396.48 g/mol
Exact Mass396.21
IUPAC Name16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol
SMILESC=C1C2CCC3C45C(O)CCC(C)(C)C4C(O)C(O)(OC5OC)C3(C1O)C2O
InChIInChI=1S/C21H32O7/c1-9-10-5-6-11-19-12(22)7-8-18(2,3)13(19)16(25)21(26,28-17(19)27-4)20(11,14(9)23)15(10)24/h10-17,22-26H,1,5-8H2,2-4H3
InChIKeyIGWYEXHQPGSZHK-UHFFFAOYSA-N
XLogP0.14
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 50.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol with MolForge

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

Launch Full Analysis

Related Compounds

(1R,2S,5S,8R,9S,10S,11R,15S,18R)-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol
CID 102588467
(1S,2S,5S,7R,8R,9R,10S,11R,15S,18R)-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol
CID 46883404
(1R,5R,7R,8R,10S,15S,18R)-7,9,10,15,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one
CID 140500380
(1S,2S,3S,5S,7R,8R,9S,10S,11R,16S,18R)-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-3,7,9,10,18-pentol
CID 56673381
(1R,2R,5S,7R,8R,9S,10S,11R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one
CID 6410789
(1R,2R,5S,8R,9R,13R,14S,15R,19S)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one
CID 20786684
(2S,5S,9R,11S,13R,14S,19S)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one
CID 56603077
(1S,2S,5S,8R,10S,11R,15S,16R,18R)-9,10,15,16,18-pentahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
CID 163185140
(1S,5R,8R,9R,10S,15S,18R)-12,12-dimethyl-6-methylidene-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,18-tetrol
CID 11800302
(1S,2S,5S,7R,8R,9S,10S,11R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-15-one
CID 122371389
[(1S,2S,5S,7R,9R,10S,11R,15S,18S)-18-acetyloxy-7,9,10-trihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-15-yl] acetate
CID 20704706
[(1S,2R,5S,7R,8R,9R,11R,15S,18R)-7,15-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-18-yl] acetate
CID 45100925

Frequently Asked Questions

What is the IUPAC name of 16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol?
The IUPAC name of 16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol (CID 73023947) is 16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol.
What is the SMILES notation for 16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol?
The canonical SMILES for 16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol is C=C1C2CCC3C45C(O)CCC(C)(C)C4C(O)C(O)(OC5OC)C3(C1O)C2O.
What is the InChIKey of 16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol?
The InChIKey is IGWYEXHQPGSZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O7/c1-9-10-5-6-11-19-12(22)7-8-18(2,3)13(19)16(25)21(26,28-17(19)27-4)20(11,14(9)23)15(10)24/h10-17,22-26H,1,5-8H2,2-4H3.
What are the key properties of 16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol?
16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol has a molecular weight of 396.48 g/mol, XLogP of 0.14, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-7,9,10,15,18-pentol is sourced from PubChem (CID 73023947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).