(2S,3'R,6R,9R)-3'-[[3-(diaminomethyl)phenyl]methyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione

C29H32N2O7 — CID 162895501

About (2S,3'R,6R,9R)-3'-[[3-(diaminomethyl)phenyl]methyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione

(2S,3'R,6R,9R)-3'-[[3-(diaminomethyl)phenyl]methyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione (PubChem CID 162895501) has the molecular formula C29H32N2O7 and a molecular weight of 520.58 g/mol. Its IUPAC name is (2S,3'R,6R,9R)-3'-[[3-(diaminomethyl)phenyl]methyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione.

Molecular Properties

• Compound Name: (2S,3'R,6R,9R)-3'-[[3-(diaminomethyl)phenyl]methyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione
• PubChem CID: 162895501
• Molecular Formula: C29H32N2O7
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.22
• IUPAC Name: (2S,3'R,6R,9R)-3'-[[3-(diaminomethyl)phenyl]methyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione
• SMILES: Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(CCC[C@@H]31)O[C@@H]2Cc1cccc(C(N)N)c1
• InChI: InChI=1S/C29H32N2O7/c1-14-10-18(32)23-19(35-14)13-20-22(24(23)33)17-8-5-9-29(27(34)36-25(17)28(2,3)37-20)21(38-29)12-15-6-4-7-16(11-15)26(30)31/h4,6-7,10-11,13,17,21,25-26,33H,5,8-9,12,30-31H2,1-3H3/t17-,21+,25+,29+/m0/s1
• InChIKey: YSNMWOIANJQSLQ-QNIYTKNISA-N
• XLogP: 3.45
• TPSA: 150.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3'R,6R,9R)-3'-[[3-(diaminomethyl)phenyl]methyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione?

The IUPAC name of (2S,3'R,6R,9R)-3'-[[3-(diaminomethyl)phenyl]methyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione (CID 162895501) is (2S,3'R,6R,9R)-3'-[[3-(diaminomethyl)phenyl]methyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione.

What is the SMILES notation for (2S,3'R,6R,9R)-3'-[[3-(diaminomethyl)phenyl]methyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione?

The canonical SMILES for (2S,3'R,6R,9R)-3'-[[3-(diaminomethyl)phenyl]methyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione is Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(CCC[C@@H]31)O[C@@H]2Cc1cccc(C(N)N)c1.

What is the InChIKey of (2S,3'R,6R,9R)-3'-[[3-(diaminomethyl)phenyl]methyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione?

The InChIKey is YSNMWOIANJQSLQ-QNIYTKNISA-N. The full InChI is InChI=1S/C29H32N2O7/c1-14-10-18(32)23-19(35-14)13-20-22(24(23)33)17-8-5-9-29(27(34)36-25(17)28(2,3)37-20)21(38-29)12-15-6-4-7-16(11-15)26(30)31/h4,6-7,10-11,13,17,21,25-26,33H,5,8-9,12,30-31H2,1-3H3/t17-,21+,25+,29+/m0/s1.

What are the key properties of (2S,3'R,6R,9R)-3'-[[3-(diaminomethyl)phenyl]methyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione?

(2S,3'R,6R,9R)-3'-[[3-(diaminomethyl)phenyl]methyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione has a molecular weight of 520.58 g/mol, XLogP of 3.45, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3'R,6R,9R)-3'-[[3-(diaminomethyl)phenyl]methyl]-20-hydroxy-10,10,16-trimethylspiro[8,11,15-trioxatetracyclo[10.8.0.02,9.014,19]icosa-1(12),13,16,19-tetraene-6,2'-oxirane]-7,18-dione is sourced from PubChem (CID 162895501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).