14-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-5,9,20-trimethyl-5-[2-(methylamino)ethyl]-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione

C54H75N3O6 — CID 163097686

About 14-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-5,9,20-trimethyl-5-[2-(methylamino)ethyl]-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione

14-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-5,9,20-trimethyl-5-[2-(methylamino)ethyl]-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione (PubChem CID 163097686) has the molecular formula C54H75N3O6 and a molecular weight of 862.21 g/mol. Its IUPAC name is 14-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-5,9,20-trimethyl-5-[2-(methylamino)ethyl]-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione.

Molecular Properties

• Compound Name: 14-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-5,9,20-trimethyl-5-[2-(methylamino)ethyl]-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione
• PubChem CID: 163097686
• Molecular Formula: C54H75N3O6
• Molecular Weight: 862.21 g/mol
• Exact Mass: 861.57
• IUPAC Name: 14-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-5,9,20-trimethyl-5-[2-(methylamino)ethyl]-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione
• SMILES: CNCCC1(C)C(=O)CCC2(C)C1CCC13CCCC4C(=O)C(C(C)CC(O)C5OC5(C)C)=C(C(Cn5cc(Cc6cc(C)cc(C7CCOCC7)c6)c6[nH]ccc65)C(O)C21)C43C
• InChI: InChI=1S/C54H75N3O6/c1-31-24-33(27-35(25-31)34-14-22-62-23-15-34)28-36-29-57(39-13-20-56-45(36)39)30-37-44-43(32(2)26-40(58)49-50(3,4)63-49)47(61)38-10-9-16-54(53(38,44)7)18-11-41-51(5,19-21-55-8)42(59)12-17-52(41,6)48(54)46(37)60/h13,20,24-25,27,29,32,34,37-38,40-41,46,48-49,55-56,58,60H,9-12,14-19,21-23,26,28,30H2,1-8H3
• InChIKey: MDZVOXHTEXNVLS-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 129.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.21
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-5,9,20-trimethyl-5-[2-(methylamino)ethyl]-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione?

The IUPAC name of 14-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-5,9,20-trimethyl-5-[2-(methylamino)ethyl]-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione (CID 163097686) is 14-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-5,9,20-trimethyl-5-[2-(methylamino)ethyl]-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione.

What is the SMILES notation for 14-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-5,9,20-trimethyl-5-[2-(methylamino)ethyl]-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione?

The canonical SMILES for 14-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-5,9,20-trimethyl-5-[2-(methylamino)ethyl]-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione is CNCCC1(C)C(=O)CCC2(C)C1CCC13CCCC4C(=O)C(C(C)CC(O)C5OC5(C)C)=C(C(Cn5cc(Cc6cc(C)cc(C7CCOCC7)c6)c6[nH]ccc65)C(O)C21)C43C.

What is the InChIKey of 14-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-5,9,20-trimethyl-5-[2-(methylamino)ethyl]-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione?

The InChIKey is MDZVOXHTEXNVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H75N3O6/c1-31-24-33(27-35(25-31)34-14-22-62-23-15-34)28-36-29-57(39-13-20-56-45(36)39)30-37-44-43(32(2)26-40(58)49-50(3,4)63-49)47(61)38-10-9-16-54(53(38,44)7)18-11-41-51(5,19-21-55-8)42(59)12-17-52(41,6)48(54)46(37)60/h13,20,24-25,27,29,32,34,37-38,40-41,46,48-49,55-56,58,60H,9-12,14-19,21-23,26,28,30H2,1-8H3.

What are the key properties of 14-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-5,9,20-trimethyl-5-[2-(methylamino)ethyl]-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione?

14-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-5,9,20-trimethyl-5-[2-(methylamino)ethyl]-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione has a molecular weight of 862.21 g/mol, XLogP of 9.00, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-11-hydroxy-5,9,20-trimethyl-5-[2-(methylamino)ethyl]-12-[[6-[[3-methyl-5-(oxan-4-yl)phenyl]methyl]-1H-pyrrolo[3,2-b]pyrrol-4-yl]methyl]pentacyclo[11.6.1.01,10.04,9.016,20]icos-13-ene-6,15-dione is sourced from PubChem (CID 163097686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).