(1'R,3R,4'S,5S,8R,9R,10R,13S,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-3-ol

C30H50O4 — CID 162889913

IUPAC(1'R,3R,4'S,5S,8R,9R,10R,13S,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-3-ol
SMILESCC1(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]21O[C@@]2(C(C)(C)O)CC[C@]1(C)O2
InChIInChI=1S/C30H50O4/c1-23(2)19-11-14-26(6)20(25(19,5)13-12-22(23)31)9-10-21-27(26,7)15-17-29(21)28(8)16-18-30(33-28,34-29)24(3,4)32/h19-22,31-32H,9-18H2,1-8H3/t19-,20-,21+,22-,25+,26-,27-,28+,29-,30-/m1/s1
InChIKeyKDJXPNZPMKGUCB-VLULGRNJSA-N
MW474.73 g/mol
LogP6.22
Rot. Bonds1

About (1'R,3R,4'S,5S,8R,9R,10R,13S,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-3-ol

(1'R,3R,4'S,5S,8R,9R,10R,13S,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-3-ol (PubChem CID 162889913) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is (1'R,3R,4'S,5S,8R,9R,10R,13S,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-3-ol.

Molecular Properties

Compound Name(1'R,3R,4'S,5S,8R,9R,10R,13S,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-3-ol
PubChem CID162889913
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name(1'R,3R,4'S,5S,8R,9R,10R,13S,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-3-ol
SMILESCC1(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]21O[C@@]2(C(C)(C)O)CC[C@]1(C)O2
InChIInChI=1S/C30H50O4/c1-23(2)19-11-14-26(6)20(25(19,5)13-12-22(23)31)9-10-21-27(26,7)15-17-29(21)28(8)16-18-30(33-28,34-29)24(3,4)32/h19-22,31-32H,9-18H2,1-8H3/t19-,20-,21+,22-,25+,26-,27-,28+,29-,30-/m1/s1
InChIKeyKDJXPNZPMKGUCB-VLULGRNJSA-N
XLogP6.22
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1'R,3R,4'S,5S,8R,9R,10R,13S,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-3-ol with MolForge

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Related Compounds

(3S,5R,8R,9S,10R,13S,14R,17S)-17-[(2R,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-4,4,8,10,14,17-hexamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 162958313
(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
(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
1-(2-hydroxypropan-2-yl)-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 15560607
(3R,3aR,5aR,5bR,7aS,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a,13b-heptamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 162930757
[(1'R,4'S,8R,9R,10R,12R,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethyl-3-oxospiro[2,5,6,7,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-12-yl] acetate
CID 10626065
(1R,2R,5R,7S,10R,11R,14R,15S,16S,17R,19R,21S,22S)-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,22-diol
CID 101121171
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]chrysen-9-ol
CID 14733607
(3S,4aR,6aS,6aS,6bS,8aR,9R,12aS,14aS,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,8a,9,11,12,13,14,14a-hexadecahydropicene-3,9-diol
CID 162857361

Frequently Asked Questions

What is the IUPAC name of (1'R,3R,4'S,5S,8R,9R,10R,13S,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-3-ol?
The IUPAC name of (1'R,3R,4'S,5S,8R,9R,10R,13S,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-3-ol (CID 162889913) is (1'R,3R,4'S,5S,8R,9R,10R,13S,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-3-ol.
What is the SMILES notation for (1'R,3R,4'S,5S,8R,9R,10R,13S,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-3-ol?
The canonical SMILES for (1'R,3R,4'S,5S,8R,9R,10R,13S,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-3-ol is CC1(C)[C@H](O)CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]21O[C@@]2(C(C)(C)O)CC[C@]1(C)O2.
What is the InChIKey of (1'R,3R,4'S,5S,8R,9R,10R,13S,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-3-ol?
The InChIKey is KDJXPNZPMKGUCB-VLULGRNJSA-N. The full InChI is InChI=1S/C30H50O4/c1-23(2)19-11-14-26(6)20(25(19,5)13-12-22(23)31)9-10-21-27(26,7)15-17-29(21)28(8)16-18-30(33-28,34-29)24(3,4)32/h19-22,31-32H,9-18H2,1-8H3/t19-,20-,21+,22-,25+,26-,27-,28+,29-,30-/m1/s1.
What are the key properties of (1'R,3R,4'S,5S,8R,9R,10R,13S,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-3-ol?
(1'R,3R,4'S,5S,8R,9R,10R,13S,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-3-ol has a molecular weight of 474.73 g/mol, XLogP of 6.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,3R,4'S,5S,8R,9R,10R,13S,14R,17R)-1'-(2-hydroxypropan-2-yl)-4,4,4',8,10,14-hexamethylspiro[1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-2,7-dioxabicyclo[2.2.1]heptane]-3-ol is sourced from PubChem (CID 162889913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).