3-[(2S,3R,3aR,6S,7S,8S,9bS)-2,8-dihydroxy-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

C30H48O6 — CID 138534654

IUPAC3-[(2S,3R,3aR,6S,7S,8S,9bS)-2,8-dihydroxy-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
SMILESC=C(C)[C@@H]1[C@@H](O)CC2C(=CC[C@]3(C)[C@@H]([C@@]4(C)CC[C@@H](C(C)(C)O)O4)[C@@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C30H48O6/c1-17(2)24-20(31)15-19-18(27(24,5)12-11-23(33)34)9-13-28(6)25(21(32)16-29(19,28)7)30(8)14-10-22(36-30)26(3,4)35/h9,19-22,24-25,31-32,35H,1,10-16H2,2-8H3,(H,33,34)/t19?,20-,21-,22-,24+,25-,27+,28+,29-,30+/m0/s1
InChIKeyZHCVXIPMZSCQCZ-IRIDJIDNSA-N
MW504.71 g/mol
LogP4.86
Rot. Bonds6

About 3-[(2S,3R,3aR,6S,7S,8S,9bS)-2,8-dihydroxy-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

3-[(2S,3R,3aR,6S,7S,8S,9bS)-2,8-dihydroxy-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (PubChem CID 138534654) has the molecular formula C30H48O6 and a molecular weight of 504.71 g/mol. Its IUPAC name is 3-[(2S,3R,3aR,6S,7S,8S,9bS)-2,8-dihydroxy-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,3R,3aR,6S,7S,8S,9bS)-2,8-dihydroxy-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
PubChem CID138534654
Molecular FormulaC30H48O6
Molecular Weight504.71 g/mol
Exact Mass504.35
IUPAC Name3-[(2S,3R,3aR,6S,7S,8S,9bS)-2,8-dihydroxy-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
SMILESC=C(C)[C@@H]1[C@@H](O)CC2C(=CC[C@]3(C)[C@@H]([C@@]4(C)CC[C@@H](C(C)(C)O)O4)[C@@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)O
InChIInChI=1S/C30H48O6/c1-17(2)24-20(31)15-19-18(27(24,5)12-11-23(33)34)9-13-28(6)25(21(32)16-29(19,28)7)30(8)14-10-22(36-30)26(3,4)35/h9,19-22,24-25,31-32,35H,1,10-16H2,2-8H3,(H,33,34)/t19?,20-,21-,22-,24+,25-,27+,28+,29-,30+/m0/s1
InChIKeyZHCVXIPMZSCQCZ-IRIDJIDNSA-N
XLogP4.86
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.71
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[(2S,3R,3aR,6S,7S,8S,9bS)-2,8-dihydroxy-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid with MolForge

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Related Compounds

3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 154790195
3-[(1S,3S,6S,9S,9aR,9bR)-1,9-dihydroxy-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 162820385
(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,13,14-pentamethyl-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 162852414
(3S,5S,6S,8S,10S,13R,14S,16S,17R)-3-(hydroxymethyl)-16-methoxy-17-[(2R,5S)-5-(2-methoxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-ol
CID 58195970
4-amino-5-[[(3R,8R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-5-oxopentanoic acid
CID 163604675
3-[(3aS,6S,7S,9aS,9bS)-3a,6,9b-trimethyl-3-oxo-7-prop-1-en-2-yl-2,4,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid
CID 11035347
(1S,2S,3R,9S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,7,7,12,16-pentamethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 166868713
3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-7-(2-hydroxypropan-2-yl)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 70698208
[(1S,3R,8R,9S,11S,12S,14S,15R,16R)-6,6-difluoro-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 2-[2-[2-[2-(trifluoromethylamino)ethoxy]ethoxy]ethoxy]acetate
CID 164789082
(1R,3R,6R,8R,9S,11S,12S,14S,15R,16R)-15-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
CID 99639243
(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
CID 154730564
(1S,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9,14-triol
CID 59576676

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R,3aR,6S,7S,8S,9bS)-2,8-dihydroxy-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The IUPAC name of 3-[(2S,3R,3aR,6S,7S,8S,9bS)-2,8-dihydroxy-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (CID 138534654) is 3-[(2S,3R,3aR,6S,7S,8S,9bS)-2,8-dihydroxy-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,3R,3aR,6S,7S,8S,9bS)-2,8-dihydroxy-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The canonical SMILES for 3-[(2S,3R,3aR,6S,7S,8S,9bS)-2,8-dihydroxy-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is C=C(C)[C@@H]1[C@@H](O)CC2C(=CC[C@]3(C)[C@@H]([C@@]4(C)CC[C@@H](C(C)(C)O)O4)[C@@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)O.
What is the InChIKey of 3-[(2S,3R,3aR,6S,7S,8S,9bS)-2,8-dihydroxy-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
The InChIKey is ZHCVXIPMZSCQCZ-IRIDJIDNSA-N. The full InChI is InChI=1S/C30H48O6/c1-17(2)24-20(31)15-19-18(27(24,5)12-11-23(33)34)9-13-28(6)25(21(32)16-29(19,28)7)30(8)14-10-22(36-30)26(3,4)35/h9,19-22,24-25,31-32,35H,1,10-16H2,2-8H3,(H,33,34)/t19?,20-,21-,22-,24+,25-,27+,28+,29-,30+/m0/s1.
What are the key properties of 3-[(2S,3R,3aR,6S,7S,8S,9bS)-2,8-dihydroxy-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?
3-[(2S,3R,3aR,6S,7S,8S,9bS)-2,8-dihydroxy-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid has a molecular weight of 504.71 g/mol, XLogP of 4.86, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R,3aR,6S,7S,8S,9bS)-2,8-dihydroxy-3-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3a,6,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,4,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is sourced from PubChem (CID 138534654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).