(1R,2S,2'S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aR)-7-(hydroxymethyl)-2'-[(2S)-1-hydroxypropan-2-yl]-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-1,8-diol

C30H52O5 — CID 162896663

IUPAC(1R,2S,2'S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aR)-7-(hydroxymethyl)-2'-[(2S)-1-hydroxypropan-2-yl]-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-1,8-diol
SMILESC[C@@H](CO)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2O)CO1
InChIInChI=1S/C30H52O5/c1-19(16-31)21-8-13-30(18-35-21)15-14-28(4)20(25(30)34)6-7-23-26(2)11-10-24(33)27(3,17-32)22(26)9-12-29(23,28)5/h19-25,31-34H,6-18H2,1-5H3/t19-,20-,21-,22+,23+,24-,25+,26-,27-,28+,29+,30+/m0/s1
InChIKeyJPGKBRDEEANKGY-YCXMWBSISA-N
MW492.74 g/mol
LogP4.54
Rot. Bonds3

About (1R,2S,2'S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aR)-7-(hydroxymethyl)-2'-[(2S)-1-hydroxypropan-2-yl]-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-1,8-diol

(1R,2S,2'S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aR)-7-(hydroxymethyl)-2'-[(2S)-1-hydroxypropan-2-yl]-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-1,8-diol (PubChem CID 162896663) has the molecular formula C30H52O5 and a molecular weight of 492.74 g/mol. Its IUPAC name is (1R,2S,2'S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aR)-7-(hydroxymethyl)-2'-[(2S)-1-hydroxypropan-2-yl]-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-1,8-diol.

Molecular Properties

Compound Name(1R,2S,2'S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aR)-7-(hydroxymethyl)-2'-[(2S)-1-hydroxypropan-2-yl]-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-1,8-diol
PubChem CID162896663
Molecular FormulaC30H52O5
Molecular Weight492.74 g/mol
Exact Mass492.38
IUPAC Name(1R,2S,2'S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aR)-7-(hydroxymethyl)-2'-[(2S)-1-hydroxypropan-2-yl]-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-1,8-diol
SMILESC[C@@H](CO)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2O)CO1
InChIInChI=1S/C30H52O5/c1-19(16-31)21-8-13-30(18-35-21)15-14-28(4)20(25(30)34)6-7-23-26(2)11-10-24(33)27(3,17-32)22(26)9-12-29(23,28)5/h19-25,31-34H,6-18H2,1-5H3/t19-,20-,21-,22+,23+,24-,25+,26-,27-,28+,29+,30+/m0/s1
InChIKeyJPGKBRDEEANKGY-YCXMWBSISA-N
XLogP4.54
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.74
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1R,2S,2'S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aR)-7-(hydroxymethyl)-2'-[(2S)-1-hydroxypropan-2-yl]-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-1,8-diol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[(1R,2S,2'R,4aR,7R,8S,10aR,10bR)-7-hydroxy-1-(hydroxymethyl)-2'-[(2R)-1-hydroxypropan-2-yl]-1,4a,10a,10b-tetramethylspiro[3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysene-8,5'-oxane]-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10394541
(2R,3R,4S,5S,6R)-2-[(2S)-2-[(1R,2S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aS)-8-[(3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-4a,4b,7,10a-tetramethyl-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]spiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-2'-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 156620306
(1R,3aR,5aR,5bR,7aR,8R,9S,11aR,11bR,13aS,13bS)-8-(hydroxymethyl)-3a,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 163072422
3a,8-bis(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 75095685
(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bR)-9-hydroxy-8-(hydroxymethyl)-N,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
CID 118066223
(1R,3aR,5aR,5bR,8R,9S,11aR)-8-(hydroxymethyl)-3a,5a,5b,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;acetyl acetate
CID 90750588
(1R,3aS,5aR,5bR,7aR,8R,9S,11aR)-3a-(1-ethoxyethenyl)-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 118065921
10-hydroxy-9-(hydroxymethyl)-4,5,9,13-tetramethyl-19-propan-2-yl-23-oxahexacyclo[15.4.2.01,18.04,17.05,14.08,13]tricosan-22-one
CID 162982497
(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bS)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 59361338
(3S,5R,8R,9S,10R,13R,14R,17S)-17-[(2S,5R)-2,5-dimethyl-5-propan-2-yloxolan-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 163064624
[9-hydroxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
CID 90728245
1-[(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bS)-9-hydroxy-8-(hydroxymethyl)-1-(3-hydroxyprop-1-en-2-yl)-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]ethanone
CID 118066224

Frequently Asked Questions

What is the IUPAC name of (1R,2S,2'S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aR)-7-(hydroxymethyl)-2'-[(2S)-1-hydroxypropan-2-yl]-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-1,8-diol?
The IUPAC name of (1R,2S,2'S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aR)-7-(hydroxymethyl)-2'-[(2S)-1-hydroxypropan-2-yl]-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-1,8-diol (CID 162896663) is (1R,2S,2'S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aR)-7-(hydroxymethyl)-2'-[(2S)-1-hydroxypropan-2-yl]-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-1,8-diol.
What is the SMILES notation for (1R,2S,2'S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aR)-7-(hydroxymethyl)-2'-[(2S)-1-hydroxypropan-2-yl]-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-1,8-diol?
The canonical SMILES for (1R,2S,2'S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aR)-7-(hydroxymethyl)-2'-[(2S)-1-hydroxypropan-2-yl]-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-1,8-diol is C[C@@H](CO)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2O)CO1.
What is the InChIKey of (1R,2S,2'S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aR)-7-(hydroxymethyl)-2'-[(2S)-1-hydroxypropan-2-yl]-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-1,8-diol?
The InChIKey is JPGKBRDEEANKGY-YCXMWBSISA-N. The full InChI is InChI=1S/C30H52O5/c1-19(16-31)21-8-13-30(18-35-21)15-14-28(4)20(25(30)34)6-7-23-26(2)11-10-24(33)27(3,17-32)22(26)9-12-29(23,28)5/h19-25,31-34H,6-18H2,1-5H3/t19-,20-,21-,22+,23+,24-,25+,26-,27-,28+,29+,30+/m0/s1.
What are the key properties of (1R,2S,2'S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aR)-7-(hydroxymethyl)-2'-[(2S)-1-hydroxypropan-2-yl]-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-1,8-diol?
(1R,2S,2'S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aR)-7-(hydroxymethyl)-2'-[(2S)-1-hydroxypropan-2-yl]-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-1,8-diol has a molecular weight of 492.74 g/mol, XLogP of 4.54, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,2'S,4aR,4bR,6aR,7R,8S,10aR,10bR,12aR)-7-(hydroxymethyl)-2'-[(2S)-1-hydroxypropan-2-yl]-4a,4b,7,10a-tetramethylspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-1,8-diol is sourced from PubChem (CID 162896663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).