methyl 3-[(3S,3aR,5aS,6S,7S,9aR,9bR)-3-[(2S,5S)-5-acetyloxy-2-hydroxy-6-methylhept-6-en-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]propanoate

C33H54O5 — CID 162891295

About methyl 3-[(3S,3aR,5aS,6S,7S,9aR,9bR)-3-[(2S,5S)-5-acetyloxy-2-hydroxy-6-methylhept-6-en-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]propanoate

methyl 3-[(3S,3aR,5aS,6S,7S,9aR,9bR)-3-[(2S,5S)-5-acetyloxy-2-hydroxy-6-methylhept-6-en-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]propanoate (PubChem CID 162891295) has the molecular formula C33H54O5 and a molecular weight of 530.79 g/mol. Its IUPAC name is methyl 3-[(3S,3aR,5aS,6S,7S,9aR,9bR)-3-[(2S,5S)-5-acetyloxy-2-hydroxy-6-methylhept-6-en-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]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(3S,3aR,5aS,6S,7S,9aR,9bR)-3-[(2S,5S)-5-acetyloxy-2-hydroxy-6-methylhept-6-en-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]propanoate
• PubChem CID: 162891295
• Molecular Formula: C33H54O5
• Molecular Weight: 530.79 g/mol
• Exact Mass: 530.40
• IUPAC Name: methyl 3-[(3S,3aR,5aS,6S,7S,9aR,9bR)-3-[(2S,5S)-5-acetyloxy-2-hydroxy-6-methylhept-6-en-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]propanoate
• SMILES: C=C(C)[C@H](CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@@](C)(CCC(=O)OC)[C@H](C(=C)C)CC[C@]12C)OC(C)=O
• InChI: InChI=1S/C33H54O5/c1-21(2)24-13-19-32(8)28(30(24,6)17-16-29(35)37-10)12-11-25-26(14-18-31(25,32)7)33(9,36)20-15-27(22(3)4)38-23(5)34/h24-28,36H,1,3,11-20H2,2,4-10H3/t24-,25+,26-,27-,28-,30-,31+,32+,33-/m0/s1
• InChIKey: NFDXIIWZWRCGCU-UQRHXPJDSA-N
• XLogP: 7.42
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.79
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,3aR,5aS,6S,7S,9aR,9bR)-3-[(2S,5S)-5-acetyloxy-2-hydroxy-6-methylhept-6-en-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]propanoate?

The IUPAC name of methyl 3-[(3S,3aR,5aS,6S,7S,9aR,9bR)-3-[(2S,5S)-5-acetyloxy-2-hydroxy-6-methylhept-6-en-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]propanoate (CID 162891295) is methyl 3-[(3S,3aR,5aS,6S,7S,9aR,9bR)-3-[(2S,5S)-5-acetyloxy-2-hydroxy-6-methylhept-6-en-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]propanoate.

What is the SMILES notation for methyl 3-[(3S,3aR,5aS,6S,7S,9aR,9bR)-3-[(2S,5S)-5-acetyloxy-2-hydroxy-6-methylhept-6-en-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]propanoate?

The canonical SMILES for methyl 3-[(3S,3aR,5aS,6S,7S,9aR,9bR)-3-[(2S,5S)-5-acetyloxy-2-hydroxy-6-methylhept-6-en-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]propanoate is C=C(C)[C@H](CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@@](C)(CCC(=O)OC)[C@H](C(=C)C)CC[C@]12C)OC(C)=O.

What is the InChIKey of methyl 3-[(3S,3aR,5aS,6S,7S,9aR,9bR)-3-[(2S,5S)-5-acetyloxy-2-hydroxy-6-methylhept-6-en-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]propanoate?

The InChIKey is NFDXIIWZWRCGCU-UQRHXPJDSA-N. The full InChI is InChI=1S/C33H54O5/c1-21(2)24-13-19-32(8)28(30(24,6)17-16-29(35)37-10)12-11-25-26(14-18-31(25,32)7)33(9,36)20-15-27(22(3)4)38-23(5)34/h24-28,36H,1,3,11-20H2,2,4-10H3/t24-,25+,26-,27-,28-,30-,31+,32+,33-/m0/s1.

What are the key properties of methyl 3-[(3S,3aR,5aS,6S,7S,9aR,9bR)-3-[(2S,5S)-5-acetyloxy-2-hydroxy-6-methylhept-6-en-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]propanoate?

methyl 3-[(3S,3aR,5aS,6S,7S,9aR,9bR)-3-[(2S,5S)-5-acetyloxy-2-hydroxy-6-methylhept-6-en-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]propanoate has a molecular weight of 530.79 g/mol, XLogP of 7.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3S,3aR,5aS,6S,7S,9aR,9bR)-3-[(2S,5S)-5-acetyloxy-2-hydroxy-6-methylhept-6-en-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]propanoate is sourced from PubChem (CID 162891295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).