1-[5-hydroxy-4-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)oxolan-2-yl]-2-methylpropane-1,2-diol

C30H50O5 — CID 15560454

IUPAC1-[5-hydroxy-4-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)oxolan-2-yl]-2-methylpropane-1,2-diol
SMILESCC(C)(O)C(O)C1CC(C2CCC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC23C)C(O)O1
InChIInChI=1S/C30H50O5/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(35-25(17)33)24(32)27(3,4)34/h8,17-19,21-25,31-34H,9-16H2,1-7H3
InChIKeyIKJQENAHDRKFKL-UHFFFAOYSA-N
MW490.73 g/mol
LogP4.81
Rot. Bonds3

About 1-[5-hydroxy-4-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)oxolan-2-yl]-2-methylpropane-1,2-diol

1-[5-hydroxy-4-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)oxolan-2-yl]-2-methylpropane-1,2-diol (PubChem CID 15560454) has the molecular formula C30H50O5 and a molecular weight of 490.73 g/mol. Its IUPAC name is 1-[5-hydroxy-4-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)oxolan-2-yl]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name1-[5-hydroxy-4-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)oxolan-2-yl]-2-methylpropane-1,2-diol
PubChem CID15560454
Molecular FormulaC30H50O5
Molecular Weight490.73 g/mol
Exact Mass490.37
IUPAC Name1-[5-hydroxy-4-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)oxolan-2-yl]-2-methylpropane-1,2-diol
SMILESCC(C)(O)C(O)C1CC(C2CCC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC23C)C(O)O1
InChIInChI=1S/C30H50O5/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(35-25(17)33)24(32)27(3,4)34/h8,17-19,21-25,31-34H,9-16H2,1-7H3
InChIKeyIKJQENAHDRKFKL-UHFFFAOYSA-N
XLogP4.81
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.73
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[5-hydroxy-4-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)oxolan-2-yl]-2-methylpropane-1,2-diol with MolForge

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Related Compounds

(1S)-1-[(2R,3R,5R)-5-hydroxy-3-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-yl]-2-methylpropane-1,2-diol
CID 46173826
1-[5-hydroxy-3-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)oxolan-2-yl]-2-methylpropane-1,2-diol
CID 75144745
(2R,6S)-6-hydroxy-5-[(3R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(2-hydroxypropan-2-yl)oxan-3-one
CID 11973881
(3S,5R)-3-[(3S,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-ol
CID 11037818
(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 50900243
(3S,4S,6S)-6-[(3S,5R,9S,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3,4-triol
CID 162910081
4-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)oxolan-2-one
CID 73163950
(5S,9R,10R,13S,14S,17S)-17-[(2R,3R,5R)-5-[(1S)-1-hydroxy-2-methoxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162926702
(1S)-1-[(2R,4S,5R)-4-[(3S,5R,10S,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methoxyoxolan-2-yl]-2-methylpropane-1,2-diol
CID 162981933
[(10R,13S,14S)-17-[5-(3,3-dimethyloxiran-2-yl)-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 146158226
(5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5R)-5-[(1S)-2-ethoxy-1-hydroxy-2-methylpropyl]-2-methoxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 53493970
3-[(3R,5S,9R,10R,13S,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyrrole-2,5-dione
CID 162853006

Frequently Asked Questions

What is the IUPAC name of 1-[5-hydroxy-4-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)oxolan-2-yl]-2-methylpropane-1,2-diol?
The IUPAC name of 1-[5-hydroxy-4-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)oxolan-2-yl]-2-methylpropane-1,2-diol (CID 15560454) is 1-[5-hydroxy-4-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)oxolan-2-yl]-2-methylpropane-1,2-diol.
What is the SMILES notation for 1-[5-hydroxy-4-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)oxolan-2-yl]-2-methylpropane-1,2-diol?
The canonical SMILES for 1-[5-hydroxy-4-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)oxolan-2-yl]-2-methylpropane-1,2-diol is CC(C)(O)C(O)C1CC(C2CCC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CCC23C)C(O)O1.
What is the InChIKey of 1-[5-hydroxy-4-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)oxolan-2-yl]-2-methylpropane-1,2-diol?
The InChIKey is IKJQENAHDRKFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O5/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(35-25(17)33)24(32)27(3,4)34/h8,17-19,21-25,31-34H,9-16H2,1-7H3.
What are the key properties of 1-[5-hydroxy-4-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)oxolan-2-yl]-2-methylpropane-1,2-diol?
1-[5-hydroxy-4-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)oxolan-2-yl]-2-methylpropane-1,2-diol has a molecular weight of 490.73 g/mol, XLogP of 4.81, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-hydroxy-4-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)oxolan-2-yl]-2-methylpropane-1,2-diol is sourced from PubChem (CID 15560454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).