3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3',14,16-triol

C27H42O5 — CID 12892946

IUPAC3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3',14,16-triol
SMILESCC1C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC32C)OC12CCC(C)(O)CO2
InChIInChI=1S/C27H42O5/c1-15-23-21(32-27(15)10-9-24(2,30)14-31-27)13-20-18-6-5-16-11-17(28)12-22(29)26(16,4)19(18)7-8-25(20,23)3/h5,15,17-23,28-30H,6-14H2,1-4H3
InChIKeyMZJMRYUDVXMCHH-UHFFFAOYSA-N
MW446.63 g/mol
LogP3.80
Rot. Bonds

About 3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3',14,16-triol

3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3',14,16-triol (PubChem CID 12892946) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is 3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3',14,16-triol.

Molecular Properties

Compound Name3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3',14,16-triol
PubChem CID12892946
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3',14,16-triol
SMILESCC1C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC32C)OC12CCC(C)(O)CO2
InChIInChI=1S/C27H42O5/c1-15-23-21(32-27(15)10-9-24(2,30)14-31-27)13-20-18-6-5-16-11-17(28)12-22(29)26(16,4)19(18)7-8-25(20,23)3/h5,15,17-23,28-30H,6-14H2,1-4H3
InChIKeyMZJMRYUDVXMCHH-UHFFFAOYSA-N
XLogP3.80
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3',14,16-triol 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

(5'S,7R,9S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol
CID 11517602
(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol
CID 24849056
(1S,2R,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol
CID 162958834
(1R,2R,4R,6R,7R,8S,9S,12R,13R,14S,16R)-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol
CID 124909837
5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3',4',14,16-tetrol
CID 632342
(5'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl) acetate
CID 163063500
(1S,2R,3'S,4R,6S,7S,8S,9R,12S,13R,14R,16R,18R)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',14,16-triol
CID 163063031
(1S,2S,4S,5'R,6S,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
CID 44630243
(1S,4S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
CID 129225054
(1R,2S,3'S,4S,6R,7S,8R,9S,12S,13S,16S,18S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,6'-oxane]-3',16-diol
CID 162914486
(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3,5-dihydroxy-2-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-4-yl]oxyoxane-3,4,5-triol
CID 46939336
(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-15,16-diol
CID 3083608

Frequently Asked Questions

What is the IUPAC name of 3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3',14,16-triol?
The IUPAC name of 3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3',14,16-triol (CID 12892946) is 3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3',14,16-triol.
What is the SMILES notation for 3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3',14,16-triol?
The canonical SMILES for 3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3',14,16-triol is CC1C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC32C)OC12CCC(C)(O)CO2.
What is the InChIKey of 3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3',14,16-triol?
The InChIKey is MZJMRYUDVXMCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O5/c1-15-23-21(32-27(15)10-9-24(2,30)14-31-27)13-20-18-6-5-16-11-17(28)12-22(29)26(16,4)19(18)7-8-25(20,23)3/h5,15,17-23,28-30H,6-14H2,1-4H3.
What are the key properties of 3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3',14,16-triol?
3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3',14,16-triol has a molecular weight of 446.63 g/mol, XLogP of 3.80, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-3',14,16-triol is sourced from PubChem (CID 12892946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).