3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(2S)-2-[(2S,3R,4R,5S)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-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

C37H58O10 — CID 155978705

About 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(2S)-2-[(2S,3R,4R,5S)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-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

3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(2S)-2-[(2S,3R,4R,5S)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-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 (PubChem CID 155978705) has the molecular formula C37H58O10 and a molecular weight of 662.86 g/mol. Its IUPAC name is 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(2S)-2-[(2S,3R,4R,5S)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-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.

Molecular Properties

• Compound Name: 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(2S)-2-[(2S,3R,4R,5S)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-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
• PubChem CID: 155978705
• Molecular Formula: C37H58O10
• Molecular Weight: 662.86 g/mol
• Exact Mass: 662.40
• IUPAC Name: 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(2S)-2-[(2S,3R,4R,5S)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-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
• SMILES: C=C(C)C(=O)CC[C@](C)(O[C@@H]1O[C@@H](COC(C)=O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@](C)(CCC(=O)O)[C@H](C(=C)C)CC[C@]12C
• InChI: InChI=1S/C37H58O10/c1-20(2)23-10-15-35(7)28(34(23,6)14-13-29(41)42)18-26(40)30-24(11-16-36(30,35)8)37(9,17-12-25(39)21(3)4)47-33-32(44)31(43)27(46-33)19-45-22(5)38/h23-24,26-28,30-33,40,43-44H,1,3,10-19H2,2,4-9H3,(H,41,42)/t23-,24-,26+,27-,28?,30-,31-,32+,33-,34-,35+,36+,37-/m0/s1
• InChIKey: RPSKWOIKYHQUBM-OPCTYFIMSA-N
• XLogP: 4.97
• TPSA: 159.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.86
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(2S)-2-[(2S,3R,4R,5S)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-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?

The IUPAC name of 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(2S)-2-[(2S,3R,4R,5S)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-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 155978705) is 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(2S)-2-[(2S,3R,4R,5S)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-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.

What is the SMILES notation for 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(2S)-2-[(2S,3R,4R,5S)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-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?

The canonical SMILES for 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(2S)-2-[(2S,3R,4R,5S)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-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 is C=C(C)C(=O)CC[C@](C)(O[C@@H]1O[C@@H](COC(C)=O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@](C)(CCC(=O)O)[C@H](C(=C)C)CC[C@]12C.

What is the InChIKey of 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(2S)-2-[(2S,3R,4R,5S)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-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?

The InChIKey is RPSKWOIKYHQUBM-OPCTYFIMSA-N. The full InChI is InChI=1S/C37H58O10/c1-20(2)23-10-15-35(7)28(34(23,6)14-13-29(41)42)18-26(40)30-24(11-16-36(30,35)8)37(9,17-12-25(39)21(3)4)47-33-32(44)31(43)27(46-33)19-45-22(5)38/h23-24,26-28,30-33,40,43-44H,1,3,10-19H2,2,4-9H3,(H,41,42)/t23-,24-,26+,27-,28?,30-,31-,32+,33-,34-,35+,36+,37-/m0/s1.

What are the key properties of 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(2S)-2-[(2S,3R,4R,5S)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-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?

3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(2S)-2-[(2S,3R,4R,5S)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-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 has a molecular weight of 662.86 g/mol, XLogP of 4.97, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,3aR,4R,6S,7S,9aR,9bR)-3-[(2S)-2-[(2S,3R,4R,5S)-5-(acetyloxymethyl)-3,4-dihydroxyoxolan-2-yl]oxy-6-methyl-5-oxohept-6-en-2-yl]-4-hydroxy-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 is sourced from PubChem (CID 155978705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).