[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]acetate

C42H61NO5 — CID 71605058

About [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]acetate

[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]acetate (PubChem CID 71605058) has the molecular formula C42H61NO5 and a molecular weight of 659.95 g/mol. Its IUPAC name is [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]acetate.

Molecular Properties

• Compound Name: [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]acetate
• PubChem CID: 71605058
• Molecular Formula: C42H61NO5
• Molecular Weight: 659.95 g/mol
• Exact Mass: 659.45
• IUPAC Name: [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]acetate
• SMILES: CC(C)Cc1ccc(C(C)C(=O)NCC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@@H](C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]43)C2)cc1
• InChI: InChI=1S/C42H61NO5/c1-25(2)20-29-8-10-30(11-9-29)27(4)39(45)43-23-37(44)47-32-15-17-40(6)31(21-32)12-13-33-34(40)16-18-41(7)35(33)22-36-38(41)28(5)42(48-36)19-14-26(3)24-46-42/h8-12,25-28,32-36,38H,13-24H2,1-7H3,(H,43,45)/t26-,27?,28+,32+,33-,34+,35+,36+,38+,40+,41+,42-/m1/s1
• InChIKey: XVECXNKJWGTGNX-QZJZMCQLSA-N
• XLogP: 8.38
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.95
LogP ≤ 5	8.38
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 [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]acetate?

The IUPAC name of [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]acetate (CID 71605058) is [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]acetate.

What is the SMILES notation for [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]acetate?

The canonical SMILES for [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]acetate is CC(C)Cc1ccc(C(C)C(=O)NCC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@@H](C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]43)C2)cc1.

What is the InChIKey of [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]acetate?

The InChIKey is XVECXNKJWGTGNX-QZJZMCQLSA-N. The full InChI is InChI=1S/C42H61NO5/c1-25(2)20-29-8-10-30(11-9-29)27(4)39(45)43-23-37(44)47-32-15-17-40(6)31(21-32)12-13-33-34(40)16-18-41(7)35(33)22-36-38(41)28(5)42(48-36)19-14-26(3)24-46-42/h8-12,25-28,32-36,38H,13-24H2,1-7H3,(H,43,45)/t26-,27?,28+,32+,33-,34+,35+,36+,38+,40+,41+,42-/m1/s1.

What are the key properties of [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]acetate?

[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]acetate has a molecular weight of 659.95 g/mol, XLogP of 8.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] 2-[2-[4-(2-methylpropyl)phenyl]propanoylamino]acetate is sourced from PubChem (CID 71605058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).