17-(1,1-dimethoxyethyl)-6-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,11-triol

C24H42O6 — CID 123985163

IUPAC17-(1,1-dimethoxyethyl)-6-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,11-triol
SMILESCOC1CC2C3CCC(C(C)(OC)OC)C3(C)CC(O)C2C2(C)CCC(O)CC12O
InChIInChI=1S/C24H42O6/c1-21-13-17(26)20-15(16(21)7-8-18(21)23(3,29-5)30-6)11-19(28-4)24(27)12-14(25)9-10-22(20,24)2/h14-20,25-27H,7-13H2,1-6H3
InChIKeyBQYHAYXBEFYIFI-UHFFFAOYSA-N
MW426.59 g/mol
LogP2.73
Rot. Bonds4

About 17-(1,1-dimethoxyethyl)-6-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,11-triol

17-(1,1-dimethoxyethyl)-6-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,11-triol (PubChem CID 123985163) has the molecular formula C24H42O6 and a molecular weight of 426.59 g/mol. Its IUPAC name is 17-(1,1-dimethoxyethyl)-6-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,11-triol.

Molecular Properties

Compound Name17-(1,1-dimethoxyethyl)-6-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,11-triol
PubChem CID123985163
Molecular FormulaC24H42O6
Molecular Weight426.59 g/mol
Exact Mass426.30
IUPAC Name17-(1,1-dimethoxyethyl)-6-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,11-triol
SMILESCOC1CC2C3CCC(C(C)(OC)OC)C3(C)CC(O)C2C2(C)CCC(O)CC12O
InChIInChI=1S/C24H42O6/c1-21-13-17(26)20-15(16(21)7-8-18(21)23(3,29-5)30-6)11-19(28-4)24(27)12-14(25)9-10-22(20,24)2/h14-20,25-27H,7-13H2,1-6H3
InChIKeyBQYHAYXBEFYIFI-UHFFFAOYSA-N
XLogP2.73
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 17-(1,1-dimethoxyethyl)-6-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,11-triol with MolForge

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Related Compounds

1-(3,5,11-trihydroxy-6-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 123375301
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-6-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 169089536
(8S,9S,10R,13R,14S,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11-tetrol
CID 174856038
[(3S,5R,6R,8S,9S,10R,11S,13R,14S,17R)-3,5,11-trihydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 163136556
(3S,5R,6R,8S,9S,10R,11S,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11-tetrol
CID 141110180
17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11,15-pentol
CID 162946705
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-propoxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 57179331
(3S,5S,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 11551321
10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 579941
(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 22216290
methyl (3R,5S,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 70583998
(1R,2R,4R,5R,7S,10R,11S,14S,15S,16S,18S,19S)-15-(hydroxymethyl)-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7,15-triol
CID 71033782

Frequently Asked Questions

What is the IUPAC name of 17-(1,1-dimethoxyethyl)-6-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,11-triol?
The IUPAC name of 17-(1,1-dimethoxyethyl)-6-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,11-triol (CID 123985163) is 17-(1,1-dimethoxyethyl)-6-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,11-triol.
What is the SMILES notation for 17-(1,1-dimethoxyethyl)-6-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,11-triol?
The canonical SMILES for 17-(1,1-dimethoxyethyl)-6-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,11-triol is COC1CC2C3CCC(C(C)(OC)OC)C3(C)CC(O)C2C2(C)CCC(O)CC12O.
What is the InChIKey of 17-(1,1-dimethoxyethyl)-6-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,11-triol?
The InChIKey is BQYHAYXBEFYIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O6/c1-21-13-17(26)20-15(16(21)7-8-18(21)23(3,29-5)30-6)11-19(28-4)24(27)12-14(25)9-10-22(20,24)2/h14-20,25-27H,7-13H2,1-6H3.
What are the key properties of 17-(1,1-dimethoxyethyl)-6-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,11-triol?
17-(1,1-dimethoxyethyl)-6-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,11-triol has a molecular weight of 426.59 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(1,1-dimethoxyethyl)-6-methoxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,11-triol is sourced from PubChem (CID 123985163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).