(2R,3aR,3bR,5R,5aR,6S,8aR,8bR,10aR)-2,5-dihydroxy-1,1,3a,8a,8b-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-3b,4,5,5a,6,7,8,9,10,10a-decahydro-3H-indeno[5,4-e]indene-2-carboxylic acid

C30H50O5 — CID 44582915

IUPAC(2R,3aR,3bR,5R,5aR,6S,8aR,8bR,10aR)-2,5-dihydroxy-1,1,3a,8a,8b-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-3b,4,5,5a,6,7,8,9,10,10a-decahydro-3H-indeno[5,4-e]indene-2-carboxylic acid
SMILESCC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)C[C@](O)(C(=O)O)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIInChI=1S/C30H50O5/c1-24(2)12-9-13-29(8,35-24)18-10-14-28(7)22(18)19(31)16-21-26(5)17-30(34,23(32)33)25(3,4)20(26)11-15-27(21,28)6/h18-22,31,34H,9-17H2,1-8H3,(H,32,33)/t18-,19+,20-,21+,22-,26-,27+,28+,29+,30-/m0/s1
InChIKeyAXQHMALDHWWBAD-PICNCIQKSA-N
MW490.73 g/mol
LogP5.81
Rot. Bonds2

About (2R,3aR,3bR,5R,5aR,6S,8aR,8bR,10aR)-2,5-dihydroxy-1,1,3a,8a,8b-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-3b,4,5,5a,6,7,8,9,10,10a-decahydro-3H-indeno[5,4-e]indene-2-carboxylic acid

(2R,3aR,3bR,5R,5aR,6S,8aR,8bR,10aR)-2,5-dihydroxy-1,1,3a,8a,8b-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-3b,4,5,5a,6,7,8,9,10,10a-decahydro-3H-indeno[5,4-e]indene-2-carboxylic acid (PubChem CID 44582915) has the molecular formula C30H50O5 and a molecular weight of 490.73 g/mol. Its IUPAC name is (2R,3aR,3bR,5R,5aR,6S,8aR,8bR,10aR)-2,5-dihydroxy-1,1,3a,8a,8b-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-3b,4,5,5a,6,7,8,9,10,10a-decahydro-3H-indeno[5,4-e]indene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3aR,3bR,5R,5aR,6S,8aR,8bR,10aR)-2,5-dihydroxy-1,1,3a,8a,8b-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-3b,4,5,5a,6,7,8,9,10,10a-decahydro-3H-indeno[5,4-e]indene-2-carboxylic acid
PubChem CID44582915
Molecular FormulaC30H50O5
Molecular Weight490.73 g/mol
Exact Mass490.37
IUPAC Name(2R,3aR,3bR,5R,5aR,6S,8aR,8bR,10aR)-2,5-dihydroxy-1,1,3a,8a,8b-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-3b,4,5,5a,6,7,8,9,10,10a-decahydro-3H-indeno[5,4-e]indene-2-carboxylic acid
SMILESCC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)C[C@](O)(C(=O)O)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIInChI=1S/C30H50O5/c1-24(2)12-9-13-29(8,35-24)18-10-14-28(7)22(18)19(31)16-21-26(5)17-30(34,23(32)33)25(3,4)20(26)11-15-27(21,28)6/h18-22,31,34H,9-17H2,1-8H3,(H,32,33)/t18-,19+,20-,21+,22-,26-,27+,28+,29+,30-/m0/s1
InChIKeyAXQHMALDHWWBAD-PICNCIQKSA-N
XLogP5.81
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.73
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R,3aR,3bR,5R,5aR,6S,8aR,8bR,10aR)-2,5-dihydroxy-1,1,3a,8a,8b-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-3b,4,5,5a,6,7,8,9,10,10a-decahydro-3H-indeno[5,4-e]indene-2-carboxylic acid with MolForge

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Related Compounds

(3S,5S,8R,9S,10S,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 163199099
(3S,5R,8R,10R,12R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
CID 16760118
[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-propylcarbamate
CID 171352717
(5R,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-5,6,7,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2-carbonitrile
CID 155565946
(1R,2R,4R,5R,6S,9R,10R,13R)-1,9,10,14,14,17-hexamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16,18-diazapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-15,17,19-trien-4-ol
CID 155559168
[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 171352096
[(3S,8R,10R,12R,14R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] thiophene-2-carboxylate
CID 171351094
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-3,4,5-triol
CID 102153506
[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-docos-13-enoate
CID 53304627
(3E,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(3-chlorophenyl)hydrazinylidene]-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-ol
CID 162660226
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl]oxy]oxane-3,4,5-triol
CID 165360406
(1R,2R,4R,5R,6S,9R,10R,13R)-18-fluoro-4-hydroxy-1,9,10,14,14-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-16-azahexacyclo[11.11.0.02,10.05,9.015,23.017,22]tetracosa-15(23),17(22),18,20-tetraen-12-one
CID 155528892

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,3bR,5R,5aR,6S,8aR,8bR,10aR)-2,5-dihydroxy-1,1,3a,8a,8b-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-3b,4,5,5a,6,7,8,9,10,10a-decahydro-3H-indeno[5,4-e]indene-2-carboxylic acid?
The IUPAC name of (2R,3aR,3bR,5R,5aR,6S,8aR,8bR,10aR)-2,5-dihydroxy-1,1,3a,8a,8b-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-3b,4,5,5a,6,7,8,9,10,10a-decahydro-3H-indeno[5,4-e]indene-2-carboxylic acid (CID 44582915) is (2R,3aR,3bR,5R,5aR,6S,8aR,8bR,10aR)-2,5-dihydroxy-1,1,3a,8a,8b-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-3b,4,5,5a,6,7,8,9,10,10a-decahydro-3H-indeno[5,4-e]indene-2-carboxylic acid.
What is the SMILES notation for (2R,3aR,3bR,5R,5aR,6S,8aR,8bR,10aR)-2,5-dihydroxy-1,1,3a,8a,8b-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-3b,4,5,5a,6,7,8,9,10,10a-decahydro-3H-indeno[5,4-e]indene-2-carboxylic acid?
The canonical SMILES for (2R,3aR,3bR,5R,5aR,6S,8aR,8bR,10aR)-2,5-dihydroxy-1,1,3a,8a,8b-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-3b,4,5,5a,6,7,8,9,10,10a-decahydro-3H-indeno[5,4-e]indene-2-carboxylic acid is CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)C[C@](O)(C(=O)O)C(C)(C)[C@@H]4CC[C@]23C)O1.
What is the InChIKey of (2R,3aR,3bR,5R,5aR,6S,8aR,8bR,10aR)-2,5-dihydroxy-1,1,3a,8a,8b-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-3b,4,5,5a,6,7,8,9,10,10a-decahydro-3H-indeno[5,4-e]indene-2-carboxylic acid?
The InChIKey is AXQHMALDHWWBAD-PICNCIQKSA-N. The full InChI is InChI=1S/C30H50O5/c1-24(2)12-9-13-29(8,35-24)18-10-14-28(7)22(18)19(31)16-21-26(5)17-30(34,23(32)33)25(3,4)20(26)11-15-27(21,28)6/h18-22,31,34H,9-17H2,1-8H3,(H,32,33)/t18-,19+,20-,21+,22-,26-,27+,28+,29+,30-/m0/s1.
What are the key properties of (2R,3aR,3bR,5R,5aR,6S,8aR,8bR,10aR)-2,5-dihydroxy-1,1,3a,8a,8b-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-3b,4,5,5a,6,7,8,9,10,10a-decahydro-3H-indeno[5,4-e]indene-2-carboxylic acid?
(2R,3aR,3bR,5R,5aR,6S,8aR,8bR,10aR)-2,5-dihydroxy-1,1,3a,8a,8b-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-3b,4,5,5a,6,7,8,9,10,10a-decahydro-3H-indeno[5,4-e]indene-2-carboxylic acid has a molecular weight of 490.73 g/mol, XLogP of 5.81, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,3bR,5R,5aR,6S,8aR,8bR,10aR)-2,5-dihydroxy-1,1,3a,8a,8b-pentamethyl-6-[(2R)-2,6,6-trimethyloxan-2-yl]-3b,4,5,5a,6,7,8,9,10,10a-decahydro-3H-indeno[5,4-e]indene-2-carboxylic acid is sourced from PubChem (CID 44582915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).