(3R,8R,9R,10R,12R,14R,17R)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol

C30H52O5 — CID 10601213

IUPAC(3R,8R,9R,10R,12R,14R,17R)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol
SMILESCC(C)(O)[C@H]1CC[C@@](C)([C@@]2(O)CC[C@]3(C)C2C(O)C[C@@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)C4CC[C@]23C)O1
InChIInChI=1S/C30H52O5/c1-24(2)19-9-13-27(6)20(26(19,5)12-10-21(24)32)17-18(31)23-28(27,7)15-16-30(23,34)29(8)14-11-22(35-29)25(3,4)33/h18-23,31-34H,9-17H2,1-8H3/t18?,19?,20-,21-,22-,23?,26+,27-,28-,29+,30-/m1/s1
InChIKeyQYGPFTLXAZGSEF-KPYRLARISA-N
MW492.74 g/mol
LogP4.83
Rot. Bonds2

About (3R,8R,9R,10R,12R,14R,17R)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol

(3R,8R,9R,10R,12R,14R,17R)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol (PubChem CID 10601213) has the molecular formula C30H52O5 and a molecular weight of 492.74 g/mol. Its IUPAC name is (3R,8R,9R,10R,12R,14R,17R)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol.

Molecular Properties

Compound Name(3R,8R,9R,10R,12R,14R,17R)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol
PubChem CID10601213
Molecular FormulaC30H52O5
Molecular Weight492.74 g/mol
Exact Mass492.38
IUPAC Name(3R,8R,9R,10R,12R,14R,17R)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol
SMILESCC(C)(O)[C@H]1CC[C@@](C)([C@@]2(O)CC[C@]3(C)C2C(O)C[C@@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)C4CC[C@]23C)O1
InChIInChI=1S/C30H52O5/c1-24(2)19-9-13-27(6)20(26(19,5)12-10-21(24)32)17-18(31)23-28(27,7)15-16-30(23,34)29(8)14-11-22(35-29)25(3,4)33/h18-23,31-34H,9-17H2,1-8H3/t18?,19?,20-,21-,22-,23?,26+,27-,28-,29+,30-/m1/s1
InChIKeyQYGPFTLXAZGSEF-KPYRLARISA-N
XLogP4.83
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.74
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3R,8R,9R,10R,12R,14R,17R)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol with MolForge

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Related Compounds

[(3R,8R,10R,14R,17R)-3,17-dihydroxy-17-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
CID 42621460
(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,10S,11R,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]phenanthrene-3,11-diol
CID 14587770
(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
(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,8R,10S,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]phenanthrene-3,11-diol
CID 157054526
(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,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
(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,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
3-[[(3S,5R,8R,9R,10R,12R,13R,14R,17R)-12-acetyloxy-17-hydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
CID 124899920

Frequently Asked Questions

What is the IUPAC name of (3R,8R,9R,10R,12R,14R,17R)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol?
The IUPAC name of (3R,8R,9R,10R,12R,14R,17R)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol (CID 10601213) is (3R,8R,9R,10R,12R,14R,17R)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol.
What is the SMILES notation for (3R,8R,9R,10R,12R,14R,17R)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol?
The canonical SMILES for (3R,8R,9R,10R,12R,14R,17R)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol is CC(C)(O)[C@H]1CC[C@@](C)([C@@]2(O)CC[C@]3(C)C2C(O)C[C@@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)C4CC[C@]23C)O1.
What is the InChIKey of (3R,8R,9R,10R,12R,14R,17R)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol?
The InChIKey is QYGPFTLXAZGSEF-KPYRLARISA-N. The full InChI is InChI=1S/C30H52O5/c1-24(2)19-9-13-27(6)20(26(19,5)12-10-21(24)32)17-18(31)23-28(27,7)15-16-30(23,34)29(8)14-11-22(35-29)25(3,4)33/h18-23,31-34H,9-17H2,1-8H3/t18?,19?,20-,21-,22-,23?,26+,27-,28-,29+,30-/m1/s1.
What are the key properties of (3R,8R,9R,10R,12R,14R,17R)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol?
(3R,8R,9R,10R,12R,14R,17R)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol has a molecular weight of 492.74 g/mol, XLogP of 4.83, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,9R,10R,12R,14R,17R)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-3,12,17-triol is sourced from PubChem (CID 10601213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).