[(2R,3aS,3bS,5aS,6S,8aS,8bR,10aS)-2-ethynyl-3a,5a-dimethyl-2-propanoyloxy-6-undecyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-6-yl] propanoate

C37H60O4 — CID 159436512

IUPAC[(2R,3aS,3bS,5aS,6S,8aS,8bR,10aS)-2-ethynyl-3a,5a-dimethyl-2-propanoyloxy-6-undecyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-6-yl] propanoate
SMILESC#C[C@@]1(OC(=O)CC)C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(CCCCCCCCCCC)OC(=O)CC)[C@@]2(C)C1
InChIInChI=1S/C37H60O4/c1-7-11-12-13-14-15-16-17-18-23-37(41-33(39)9-3)25-22-31-29-20-19-28-26-36(10-4,40-32(38)8-2)27-34(28,5)30(29)21-24-35(31,37)6/h4,28-31H,7-9,11-27H2,1-3,5-6H3/t28-,29+,30-,31-,34-,35-,36+,37-/m0/s1
InChIKeyOQGXPDZWCXPRMH-WAIYVDHHSA-N
MW568.88 g/mol
LogP9.58
Rot. Bonds14

About [(2R,3aS,3bS,5aS,6S,8aS,8bR,10aS)-2-ethynyl-3a,5a-dimethyl-2-propanoyloxy-6-undecyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-6-yl] propanoate

[(2R,3aS,3bS,5aS,6S,8aS,8bR,10aS)-2-ethynyl-3a,5a-dimethyl-2-propanoyloxy-6-undecyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-6-yl] propanoate (PubChem CID 159436512) has the molecular formula C37H60O4 and a molecular weight of 568.88 g/mol. Its IUPAC name is [(2R,3aS,3bS,5aS,6S,8aS,8bR,10aS)-2-ethynyl-3a,5a-dimethyl-2-propanoyloxy-6-undecyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-6-yl] propanoate.

Molecular Properties

Compound Name[(2R,3aS,3bS,5aS,6S,8aS,8bR,10aS)-2-ethynyl-3a,5a-dimethyl-2-propanoyloxy-6-undecyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-6-yl] propanoate
PubChem CID159436512
Molecular FormulaC37H60O4
Molecular Weight568.88 g/mol
Exact Mass568.45
IUPAC Name[(2R,3aS,3bS,5aS,6S,8aS,8bR,10aS)-2-ethynyl-3a,5a-dimethyl-2-propanoyloxy-6-undecyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-6-yl] propanoate
SMILESC#C[C@@]1(OC(=O)CC)C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(CCCCCCCCCCC)OC(=O)CC)[C@@]2(C)C1
InChIInChI=1S/C37H60O4/c1-7-11-12-13-14-15-16-17-18-23-37(41-33(39)9-3)25-22-31-29-20-19-28-26-36(10-4,40-32(38)8-2)27-34(28,5)30(29)21-24-35(31,37)6/h4,28-31H,7-9,11-27H2,1-3,5-6H3/t28-,29+,30-,31-,34-,35-,36+,37-/m0/s1
InChIKeyOQGXPDZWCXPRMH-WAIYVDHHSA-N
XLogP9.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.88
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R,3aS,3bS,5aS,6S,8aS,8bR,10aS)-2-ethynyl-3a,5a-dimethyl-2-propanoyloxy-6-undecyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-6-yl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3aS,3bS,5aS,6S,8aS,8bR,10aS)-2-ethynyl-3a,5a-dimethyl-2-propanoyloxy-6-undecyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-6-yl] propanoate?
The IUPAC name of [(2R,3aS,3bS,5aS,6S,8aS,8bR,10aS)-2-ethynyl-3a,5a-dimethyl-2-propanoyloxy-6-undecyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-6-yl] propanoate (CID 159436512) is [(2R,3aS,3bS,5aS,6S,8aS,8bR,10aS)-2-ethynyl-3a,5a-dimethyl-2-propanoyloxy-6-undecyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-6-yl] propanoate.
What is the SMILES notation for [(2R,3aS,3bS,5aS,6S,8aS,8bR,10aS)-2-ethynyl-3a,5a-dimethyl-2-propanoyloxy-6-undecyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-6-yl] propanoate?
The canonical SMILES for [(2R,3aS,3bS,5aS,6S,8aS,8bR,10aS)-2-ethynyl-3a,5a-dimethyl-2-propanoyloxy-6-undecyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-6-yl] propanoate is C#C[C@@]1(OC(=O)CC)C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(CCCCCCCCCCC)OC(=O)CC)[C@@]2(C)C1.
What is the InChIKey of [(2R,3aS,3bS,5aS,6S,8aS,8bR,10aS)-2-ethynyl-3a,5a-dimethyl-2-propanoyloxy-6-undecyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-6-yl] propanoate?
The InChIKey is OQGXPDZWCXPRMH-WAIYVDHHSA-N. The full InChI is InChI=1S/C37H60O4/c1-7-11-12-13-14-15-16-17-18-23-37(41-33(39)9-3)25-22-31-29-20-19-28-26-36(10-4,40-32(38)8-2)27-34(28,5)30(29)21-24-35(31,37)6/h4,28-31H,7-9,11-27H2,1-3,5-6H3/t28-,29+,30-,31-,34-,35-,36+,37-/m0/s1.
What are the key properties of [(2R,3aS,3bS,5aS,6S,8aS,8bR,10aS)-2-ethynyl-3a,5a-dimethyl-2-propanoyloxy-6-undecyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-6-yl] propanoate?
[(2R,3aS,3bS,5aS,6S,8aS,8bR,10aS)-2-ethynyl-3a,5a-dimethyl-2-propanoyloxy-6-undecyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-6-yl] propanoate has a molecular weight of 568.88 g/mol, XLogP of 9.58, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,3bS,5aS,6S,8aS,8bR,10aS)-2-ethynyl-3a,5a-dimethyl-2-propanoyloxy-6-undecyl-1,3,3b,4,5,7,8,8a,8b,9,10,10a-dodecahydroindeno[5,4-e]inden-6-yl] propanoate is sourced from PubChem (CID 159436512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).