2-(3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-(2-hydroxypropan-2-yl)oxolane-2-carboxylic acid

C30H50O5 — CID 162915466

IUPAC2-(3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-(2-hydroxypropan-2-yl)oxolane-2-carboxylic acid
SMILESCC(C)(O)C1CCC(C(=O)O)(C2CCC3(C)C2CCC2C4(C)CCC(O)C(C)(C)C4CCC23C)O1
InChIInChI=1S/C30H50O5/c1-25(2)20-11-16-29(7)21(27(20,5)14-12-22(25)31)9-8-18-19(10-15-28(18,29)6)30(24(32)33)17-13-23(35-30)26(3,4)34/h18-23,31,34H,8-17H2,1-7H3,(H,32,33)
InChIKeyVYSUHGJRLLAWMV-UHFFFAOYSA-N
MW490.73 g/mol
LogP5.81
Rot. Bonds3

About 2-(3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-(2-hydroxypropan-2-yl)oxolane-2-carboxylic acid

2-(3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-(2-hydroxypropan-2-yl)oxolane-2-carboxylic acid (PubChem CID 162915466) has the molecular formula C30H50O5 and a molecular weight of 490.73 g/mol. Its IUPAC name is 2-(3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-(2-hydroxypropan-2-yl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name2-(3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-(2-hydroxypropan-2-yl)oxolane-2-carboxylic acid
PubChem CID162915466
Molecular FormulaC30H50O5
Molecular Weight490.73 g/mol
Exact Mass490.37
IUPAC Name2-(3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-(2-hydroxypropan-2-yl)oxolane-2-carboxylic acid
SMILESCC(C)(O)C1CCC(C(=O)O)(C2CCC3(C)C2CCC2C4(C)CCC(O)C(C)(C)C4CCC23C)O1
InChIInChI=1S/C30H50O5/c1-25(2)20-11-16-29(7)21(27(20,5)14-12-22(25)31)9-8-18-19(10-15-28(18,29)6)30(24(32)33)17-13-23(35-30)26(3,4)34/h18-23,31,34H,8-17H2,1-7H3,(H,32,33)
InChIKeyVYSUHGJRLLAWMV-UHFFFAOYSA-N
XLogP5.81
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.73
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-(2-hydroxypropan-2-yl)oxolane-2-carboxylic acid with MolForge

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Related Compounds

(3R,5S,8R,9S,10R,13R,14R,17S)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162854913
(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101280170
(3R,8R,10R,14R,17S)-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 58590937
(3R,3aS,5aR,5bR,7aS,9R,11aR,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 163049113
(3S,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 101277263
(3S,8R,9R,10R,12R,13S,14S,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 91210637
(3R,5R,8R,9R,10R,12R,13S,14R,17R)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 162975833
(3R,5R,8R,9S,10R,12R,13R,14R,17S)-17-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 162975828
(3S,14R)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 144675390
(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 102103969
3-hydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
CID 75111146
(3R,6R,8R,10R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 10719388

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-(2-hydroxypropan-2-yl)oxolane-2-carboxylic acid?
The IUPAC name of 2-(3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-(2-hydroxypropan-2-yl)oxolane-2-carboxylic acid (CID 162915466) is 2-(3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-(2-hydroxypropan-2-yl)oxolane-2-carboxylic acid.
What is the SMILES notation for 2-(3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-(2-hydroxypropan-2-yl)oxolane-2-carboxylic acid?
The canonical SMILES for 2-(3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-(2-hydroxypropan-2-yl)oxolane-2-carboxylic acid is CC(C)(O)C1CCC(C(=O)O)(C2CCC3(C)C2CCC2C4(C)CCC(O)C(C)(C)C4CCC23C)O1.
What is the InChIKey of 2-(3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-(2-hydroxypropan-2-yl)oxolane-2-carboxylic acid?
The InChIKey is VYSUHGJRLLAWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O5/c1-25(2)20-11-16-29(7)21(27(20,5)14-12-22(25)31)9-8-18-19(10-15-28(18,29)6)30(24(32)33)17-13-23(35-30)26(3,4)34/h18-23,31,34H,8-17H2,1-7H3,(H,32,33).
What are the key properties of 2-(3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-(2-hydroxypropan-2-yl)oxolane-2-carboxylic acid?
2-(3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-(2-hydroxypropan-2-yl)oxolane-2-carboxylic acid has a molecular weight of 490.73 g/mol, XLogP of 5.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-(2-hydroxypropan-2-yl)oxolane-2-carboxylic acid is sourced from PubChem (CID 162915466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).