2-[3-(21-hydroxy-11,11,17-trimethyl-8,19-dioxospiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,3'-oxirane]-2'-yl)propyl]guanidine

C26H33N3O7 — CID 163073341

About 2-[3-(21-hydroxy-11,11,17-trimethyl-8,19-dioxospiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,3'-oxirane]-2'-yl)propyl]guanidine

2-[3-(21-hydroxy-11,11,17-trimethyl-8,19-dioxospiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,3'-oxirane]-2'-yl)propyl]guanidine (PubChem CID 163073341) has the molecular formula C26H33N3O7 and a molecular weight of 499.56 g/mol. Its IUPAC name is 2-[3-(21-hydroxy-11,11,17-trimethyl-8,19-dioxospiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,3'-oxirane]-2'-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-(21-hydroxy-11,11,17-trimethyl-8,19-dioxospiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,3'-oxirane]-2'-yl)propyl]guanidine
• PubChem CID: 163073341
• Molecular Formula: C26H33N3O7
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.23
• IUPAC Name: 2-[3-(21-hydroxy-11,11,17-trimethyl-8,19-dioxospiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,3'-oxirane]-2'-yl)propyl]guanidine
• SMILES: Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)C1OC(=O)C2(CCCCC31)OC2CCCN=C(N)N
• InChI: InChI=1S/C26H33N3O7/c1-13-11-15(30)20-16(33-13)12-17-19(21(20)31)14-7-4-5-9-26(18(36-26)8-6-10-29-24(27)28)23(32)34-22(14)25(2,3)35-17/h11-12,14,18,22,31H,4-10H2,1-3H3,(H4,27,28,29)
• InChIKey: LRQNLTUPZIEXNF-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 162.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(21-hydroxy-11,11,17-trimethyl-8,19-dioxospiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,3'-oxirane]-2'-yl)propyl]guanidine?

The IUPAC name of 2-[3-(21-hydroxy-11,11,17-trimethyl-8,19-dioxospiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,3'-oxirane]-2'-yl)propyl]guanidine (CID 163073341) is 2-[3-(21-hydroxy-11,11,17-trimethyl-8,19-dioxospiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,3'-oxirane]-2'-yl)propyl]guanidine.

What is the SMILES notation for 2-[3-(21-hydroxy-11,11,17-trimethyl-8,19-dioxospiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,3'-oxirane]-2'-yl)propyl]guanidine?

The canonical SMILES for 2-[3-(21-hydroxy-11,11,17-trimethyl-8,19-dioxospiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,3'-oxirane]-2'-yl)propyl]guanidine is Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)C1OC(=O)C2(CCCCC31)OC2CCCN=C(N)N.

What is the InChIKey of 2-[3-(21-hydroxy-11,11,17-trimethyl-8,19-dioxospiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,3'-oxirane]-2'-yl)propyl]guanidine?

The InChIKey is LRQNLTUPZIEXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O7/c1-13-11-15(30)20-16(33-13)12-17-19(21(20)31)14-7-4-5-9-26(18(36-26)8-6-10-29-24(27)28)23(32)34-22(14)25(2,3)35-17/h11-12,14,18,22,31H,4-10H2,1-3H3,(H4,27,28,29).

What are the key properties of 2-[3-(21-hydroxy-11,11,17-trimethyl-8,19-dioxospiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,3'-oxirane]-2'-yl)propyl]guanidine?

2-[3-(21-hydroxy-11,11,17-trimethyl-8,19-dioxospiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,3'-oxirane]-2'-yl)propyl]guanidine has a molecular weight of 499.56 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(21-hydroxy-11,11,17-trimethyl-8,19-dioxospiro[9,12,16-trioxatetracyclo[11.8.0.02,10.015,20]henicosa-1(13),14,17,20-tetraene-7,3'-oxirane]-2'-yl)propyl]guanidine is sourced from PubChem (CID 163073341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).