(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

C30H52O4 — CID 10719388

IUPAC(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
SMILESCC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)C2CCC2[C@@]4(C)CC[C@@H](O)C(C)(C)C4[C@H](O)C[C@]23C)O1
InChIInChI=1S/C30H52O4/c1-25(2)22(32)12-14-27(5)21-10-9-18-19(30(8)16-13-23(34-30)26(3,4)33)11-15-28(18,6)29(21,7)17-20(31)24(25)27/h18-24,31-33H,9-17H2,1-8H3/t18?,19-,20+,21?,22+,23-,24?,27+,28+,29+,30-/m0/s1
InChIKeyXCGOZFFUTSYBMG-DQCRTWGBSA-N
MW476.74 g/mol
LogP5.71
Rot. Bonds2

About (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

(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 (PubChem CID 10719388) has the molecular formula C30H52O4 and a molecular weight of 476.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10719388
Molecular FormulaC30H52O4
Molecular Weight476.74 g/mol
Exact Mass476.39
IUPAC Name(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
SMILESCC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)C2CCC2[C@@]4(C)CC[C@@H](O)C(C)(C)C4[C@H](O)C[C@]23C)O1
InChIInChI=1S/C30H52O4/c1-25(2)22(32)12-14-27(5)21-10-9-18-19(30(8)16-13-23(34-30)26(3,4)33)11-15-28(18,6)29(21,7)17-20(31)24(25)27/h18-24,31-33H,9-17H2,1-8H3/t18?,19-,20+,21?,22+,23-,24?,27+,28+,29+,30-/m0/s1
InChIKeyXCGOZFFUTSYBMG-DQCRTWGBSA-N
XLogP5.71
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.74
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(3S,6R,8R,10R,12R,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-3,6,12-triol
CID 72699615
(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
(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,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,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
(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
(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
(1R,3aS,5aR,5bR,7S,7aR,9S,11aR,11bR,13aR,13bS)-3a-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-7,9-diol
CID 177413540

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)C2CCC2[C@@]4(C)CC[C@@H](O)C(C)(C)C4[C@H](O)C[C@]23C)O1.
What is the InChIKey of (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?
The InChIKey is XCGOZFFUTSYBMG-DQCRTWGBSA-N. The full InChI is InChI=1S/C30H52O4/c1-25(2)22(32)12-14-27(5)21-10-9-18-19(30(8)16-13-23(34-30)26(3,4)33)11-15-28(18,6)29(21,7)17-20(31)24(25)27/h18-24,31-33H,9-17H2,1-8H3/t18?,19-,20+,21?,22+,23-,24?,27+,28+,29+,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 476.74 g/mol, XLogP of 5.71, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10719388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).