2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(2-hydroxyethoxy)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethanol

C29H52O4 — CID 118241372

IUPAC2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(2-hydroxyethoxy)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethanol
SMILESCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCO)C[C@@H]4C[C@H](C)CC[C@]4(C)[C@H]3C[C@H](OCCO)[C@]12C
InChIInChI=1S/C29H52O4/c1-6-7-20(3)22-8-9-23-27-24(18-26(29(22,23)5)33-15-13-31)28(4)11-10-19(2)16-21(28)17-25(27)32-14-12-30/h19-27,30-31H,6-18H2,1-5H3/t19-,20-,21+,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKeyZOJVZFANFWHEDC-KTOKKULHSA-N
MW464.73 g/mol
LogP5.69
Rot. Bonds9

About 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(2-hydroxyethoxy)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethanol

2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(2-hydroxyethoxy)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethanol (PubChem CID 118241372) has the molecular formula C29H52O4 and a molecular weight of 464.73 g/mol. Its IUPAC name is 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(2-hydroxyethoxy)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethanol.

Molecular Properties

Compound Name2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(2-hydroxyethoxy)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethanol
PubChem CID118241372
Molecular FormulaC29H52O4
Molecular Weight464.73 g/mol
Exact Mass464.39
IUPAC Name2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(2-hydroxyethoxy)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethanol
SMILESCCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCO)C[C@@H]4C[C@H](C)CC[C@]4(C)[C@H]3C[C@H](OCCO)[C@]12C
InChIInChI=1S/C29H52O4/c1-6-7-20(3)22-8-9-23-27-24(18-26(29(22,23)5)33-15-13-31)28(4)11-10-19(2)16-21(28)17-25(27)32-14-12-30/h19-27,30-31H,6-18H2,1-5H3/t19-,20-,21+,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKeyZOJVZFANFWHEDC-KTOKKULHSA-N
XLogP5.69
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.73
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(2-hydroxyethoxy)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethanol with MolForge

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Related Compounds

2-[5-[2-[2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,12-bis[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]ethoxy]ethoxy]pentoxy]ethanol
CID 118241388
(2R,3S,5S)-2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-12-[2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118241643
(2R,3R,4S,5S,6R)-2-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-7-[2-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-12-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172641261
4-[(3R,7R,9S,10S,12S,13R,14S)-3,7,12-tris(4-aminobutoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
CID 166858292
(4R)-4-[(3R,7R,9S,12S,14S,17R)-3,12-bis(2-aminoethoxy)-7-(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
CID 90448183
(2R,3S,5S)-2-[(3S,5S,6R)-6-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-[2-[(2R,3S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethoxy]-3-hydroxy-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118241636
3,10,13-trimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-7,12-diol
CID 163439447
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-12-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 58225183
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 158704239
3-[[(3R,7R,9S,10S,12S,14S)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(2R)-5-propoxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine
CID 126706905
(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-12-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 118241377
(2S)-2-[(3R,7R,9S,10S,12S,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
CID 90448127

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(2-hydroxyethoxy)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethanol?
The IUPAC name of 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(2-hydroxyethoxy)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethanol (CID 118241372) is 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(2-hydroxyethoxy)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethanol.
What is the SMILES notation for 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(2-hydroxyethoxy)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethanol?
The canonical SMILES for 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(2-hydroxyethoxy)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethanol is CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCO)C[C@@H]4C[C@H](C)CC[C@]4(C)[C@H]3C[C@H](OCCO)[C@]12C.
What is the InChIKey of 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(2-hydroxyethoxy)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethanol?
The InChIKey is ZOJVZFANFWHEDC-KTOKKULHSA-N. The full InChI is InChI=1S/C29H52O4/c1-6-7-20(3)22-8-9-23-27-24(18-26(29(22,23)5)33-15-13-31)28(4)11-10-19(2)16-21(28)17-25(27)32-14-12-30/h19-27,30-31H,6-18H2,1-5H3/t19-,20-,21+,22-,23+,24+,25-,26+,27+,28+,29-/m1/s1.
What are the key properties of 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(2-hydroxyethoxy)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethanol?
2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(2-hydroxyethoxy)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethanol has a molecular weight of 464.73 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-(2-hydroxyethoxy)-3,10,13-trimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]ethanol is sourced from PubChem (CID 118241372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).