(1S,5S,8S,9S,10R,14S,18R,20S,21S,23S,24S,26S,29R,30S,32S,33S)-5,29-dimethylspiro[3-azaoctacyclo[16.14.1.110,14.03,8.09,33.020,32.021,30.024,29]tetratriacont-16-yne-12,1'-cyclopentane]-9,23,26-triol

C39H59NO3 — CID 163145770

About (1S,5S,8S,9S,10R,14S,18R,20S,21S,23S,24S,26S,29R,30S,32S,33S)-5,29-dimethylspiro[3-azaoctacyclo[16.14.1.110,14.03,8.09,33.020,32.021,30.024,29]tetratriacont-16-yne-12,1'-cyclopentane]-9,23,26-triol

(1S,5S,8S,9S,10R,14S,18R,20S,21S,23S,24S,26S,29R,30S,32S,33S)-5,29-dimethylspiro[3-azaoctacyclo[16.14.1.110,14.03,8.09,33.020,32.021,30.024,29]tetratriacont-16-yne-12,1'-cyclopentane]-9,23,26-triol (PubChem CID 163145770) has the molecular formula C39H59NO3 and a molecular weight of 589.91 g/mol. Its IUPAC name is (1S,5S,8S,9S,10R,14S,18R,20S,21S,23S,24S,26S,29R,30S,32S,33S)-5,29-dimethylspiro[3-azaoctacyclo[16.14.1.110,14.03,8.09,33.020,32.021,30.024,29]tetratriacont-16-yne-12,1'-cyclopentane]-9,23,26-triol.

Molecular Properties

• Compound Name: (1S,5S,8S,9S,10R,14S,18R,20S,21S,23S,24S,26S,29R,30S,32S,33S)-5,29-dimethylspiro[3-azaoctacyclo[16.14.1.110,14.03,8.09,33.020,32.021,30.024,29]tetratriacont-16-yne-12,1'-cyclopentane]-9,23,26-triol
• PubChem CID: 163145770
• Molecular Formula: C39H59NO3
• Molecular Weight: 589.91 g/mol
• Exact Mass: 589.45
• IUPAC Name: (1S,5S,8S,9S,10R,14S,18R,20S,21S,23S,24S,26S,29R,30S,32S,33S)-5,29-dimethylspiro[3-azaoctacyclo[16.14.1.110,14.03,8.09,33.020,32.021,30.024,29]tetratriacont-16-yne-12,1'-cyclopentane]-9,23,26-triol
• SMILES: C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3C[C@H]3C#CC[C@H]4C[C@H](CC5(CCCC5)C4)[C@]2(O)[C@H]13
• InChI: InChI=1S/C39H59NO3/c1-23-8-9-35-39(43)26-14-24(19-38(20-26)11-3-4-12-38)6-5-7-25-15-28-29(31(36(25)39)22-40(35)21-23)17-32-30(28)18-34(42)33-16-27(41)10-13-37(32,33)2/h23-36,41-43H,3-4,6,8-22H2,1-2H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32-,33+,34-,35-,36-,37+,39+/m0/s1
• InChIKey: LMZZKCGMBYYBET-FDFPYSTBSA-N
• XLogP: 6.27
• TPSA: 63.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.91
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5S,8S,9S,10R,14S,18R,20S,21S,23S,24S,26S,29R,30S,32S,33S)-5,29-dimethylspiro[3-azaoctacyclo[16.14.1.110,14.03,8.09,33.020,32.021,30.024,29]tetratriacont-16-yne-12,1'-cyclopentane]-9,23,26-triol?

The IUPAC name of (1S,5S,8S,9S,10R,14S,18R,20S,21S,23S,24S,26S,29R,30S,32S,33S)-5,29-dimethylspiro[3-azaoctacyclo[16.14.1.110,14.03,8.09,33.020,32.021,30.024,29]tetratriacont-16-yne-12,1'-cyclopentane]-9,23,26-triol (CID 163145770) is (1S,5S,8S,9S,10R,14S,18R,20S,21S,23S,24S,26S,29R,30S,32S,33S)-5,29-dimethylspiro[3-azaoctacyclo[16.14.1.110,14.03,8.09,33.020,32.021,30.024,29]tetratriacont-16-yne-12,1'-cyclopentane]-9,23,26-triol.

What is the SMILES notation for (1S,5S,8S,9S,10R,14S,18R,20S,21S,23S,24S,26S,29R,30S,32S,33S)-5,29-dimethylspiro[3-azaoctacyclo[16.14.1.110,14.03,8.09,33.020,32.021,30.024,29]tetratriacont-16-yne-12,1'-cyclopentane]-9,23,26-triol?

The canonical SMILES for (1S,5S,8S,9S,10R,14S,18R,20S,21S,23S,24S,26S,29R,30S,32S,33S)-5,29-dimethylspiro[3-azaoctacyclo[16.14.1.110,14.03,8.09,33.020,32.021,30.024,29]tetratriacont-16-yne-12,1'-cyclopentane]-9,23,26-triol is C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3C[C@H]3C#CC[C@H]4C[C@H](CC5(CCCC5)C4)[C@]2(O)[C@H]13.

What is the InChIKey of (1S,5S,8S,9S,10R,14S,18R,20S,21S,23S,24S,26S,29R,30S,32S,33S)-5,29-dimethylspiro[3-azaoctacyclo[16.14.1.110,14.03,8.09,33.020,32.021,30.024,29]tetratriacont-16-yne-12,1'-cyclopentane]-9,23,26-triol?

The InChIKey is LMZZKCGMBYYBET-FDFPYSTBSA-N. The full InChI is InChI=1S/C39H59NO3/c1-23-8-9-35-39(43)26-14-24(19-38(20-26)11-3-4-12-38)6-5-7-25-15-28-29(31(36(25)39)22-40(35)21-23)17-32-30(28)18-34(42)33-16-27(41)10-13-37(32,33)2/h23-36,41-43H,3-4,6,8-22H2,1-2H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32-,33+,34-,35-,36-,37+,39+/m0/s1.

What are the key properties of (1S,5S,8S,9S,10R,14S,18R,20S,21S,23S,24S,26S,29R,30S,32S,33S)-5,29-dimethylspiro[3-azaoctacyclo[16.14.1.110,14.03,8.09,33.020,32.021,30.024,29]tetratriacont-16-yne-12,1'-cyclopentane]-9,23,26-triol?

(1S,5S,8S,9S,10R,14S,18R,20S,21S,23S,24S,26S,29R,30S,32S,33S)-5,29-dimethylspiro[3-azaoctacyclo[16.14.1.110,14.03,8.09,33.020,32.021,30.024,29]tetratriacont-16-yne-12,1'-cyclopentane]-9,23,26-triol has a molecular weight of 589.91 g/mol, XLogP of 6.27, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,8S,9S,10R,14S,18R,20S,21S,23S,24S,26S,29R,30S,32S,33S)-5,29-dimethylspiro[3-azaoctacyclo[16.14.1.110,14.03,8.09,33.020,32.021,30.024,29]tetratriacont-16-yne-12,1'-cyclopentane]-9,23,26-triol is sourced from PubChem (CID 163145770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).