5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3,3',16-triol

C27H42O5 — CID 632324

IUPAC5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3,3',16-triol
SMILESCC1COC2(OC3C(O)C4C5CC=C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1
InChIInChI=1S/C27H42O5/c1-14-11-20(29)27(31-13-14)15(2)21-24(32-27)23(30)22-18-6-5-16-12-17(28)7-9-25(16,3)19(18)8-10-26(21,22)4/h5,14-15,17-24,28-30H,6-13H2,1-4H3
InChIKeyWQAUECQWLVXHPS-UHFFFAOYSA-N
MW446.63 g/mol
LogP3.66
Rot. Bonds

About 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3,3',16-triol

5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3,3',16-triol (PubChem CID 632324) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3,3',16-triol.

Molecular Properties

Compound Name5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3,3',16-triol
PubChem CID632324
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3,3',16-triol
SMILESCC1COC2(OC3C(O)C4C5CC=C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1
InChIInChI=1S/C27H42O5/c1-14-11-20(29)27(31-13-14)15(2)21-24(32-27)23(30)22-18-6-5-16-12-17(28)7-9-25(16,3)19(18)8-10-26(21,22)4/h5,14-15,17-24,28-30H,6-13H2,1-4H3
InChIKeyWQAUECQWLVXHPS-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[6-(3,3'-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46174004
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,15,17-triol
CID 21121805
(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,2S,2'R,3'R,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-2',5',16-triol
CID 71602727
(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
(1S,2S,5'R,6R,7S,9S,12S,13R,16S)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-7,16-diol
CID 71216920
5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol
CID 145396654
(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 163018791
(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11872753
(3R,10R,13S,16S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 53481647
(3R,8R,9S,10R,13R,14R,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 968809
1-[(3S,8R,9R,10R,13S,14R,16R,17R)-3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 124828752

Frequently Asked Questions

What is the IUPAC name of 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3,3',16-triol?
The IUPAC name of 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3,3',16-triol (CID 632324) is 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3,3',16-triol.
What is the SMILES notation for 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3,3',16-triol?
The canonical SMILES for 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3,3',16-triol is CC1COC2(OC3C(O)C4C5CC=C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1.
What is the InChIKey of 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3,3',16-triol?
The InChIKey is WQAUECQWLVXHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O5/c1-14-11-20(29)27(31-13-14)15(2)21-24(32-27)23(30)22-18-6-5-16-12-17(28)7-9-25(16,3)19(18)8-10-26(21,22)4/h5,14-15,17-24,28-30H,6-13H2,1-4H3.
What are the key properties of 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3,3',16-triol?
5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3,3',16-triol has a molecular weight of 446.63 g/mol, XLogP of 3.66, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-3,3',16-triol is sourced from PubChem (CID 632324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).