(20-hydroxy-10,20-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl) dipropan-2-yl phosphate

C27H31N2O8P — CID 25119818

About (20-hydroxy-10,20-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl) dipropan-2-yl phosphate

(20-hydroxy-10,20-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl) dipropan-2-yl phosphate (PubChem CID 25119818) has the molecular formula C27H31N2O8P and a molecular weight of 542.53 g/mol. Its IUPAC name is (20-hydroxy-10,20-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl) dipropan-2-yl phosphate.

Molecular Properties

• Compound Name: (20-hydroxy-10,20-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl) dipropan-2-yl phosphate
• PubChem CID: 25119818
• Molecular Formula: C27H31N2O8P
• Molecular Weight: 542.53 g/mol
• Exact Mass: 542.18
• IUPAC Name: (20-hydroxy-10,20-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl) dipropan-2-yl phosphate
• SMILES: Cc1c2c(nc3ccc(OP(=O)(OC(C)C)OC(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)CC3(C)O
• InChI: InChI=1S/C27H31N2O8P/c1-14(2)35-38(33,36-15(3)4)37-17-7-8-22-18(9-17)16(5)19-12-29-23(25(19)28-22)10-21-20(26(29)31)13-34-24(30)11-27(21,6)32/h7-10,14-15,32H,11-13H2,1-6H3
• InChIKey: PNKATSRKMSRWOT-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 126.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.53
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (20-hydroxy-10,20-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl) dipropan-2-yl phosphate?

The IUPAC name of (20-hydroxy-10,20-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl) dipropan-2-yl phosphate (CID 25119818) is (20-hydroxy-10,20-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl) dipropan-2-yl phosphate.

What is the SMILES notation for (20-hydroxy-10,20-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl) dipropan-2-yl phosphate?

The canonical SMILES for (20-hydroxy-10,20-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl) dipropan-2-yl phosphate is Cc1c2c(nc3ccc(OP(=O)(OC(C)C)OC(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)CC3(C)O.

What is the InChIKey of (20-hydroxy-10,20-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl) dipropan-2-yl phosphate?

The InChIKey is PNKATSRKMSRWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N2O8P/c1-14(2)35-38(33,36-15(3)4)37-17-7-8-22-18(9-17)16(5)19-12-29-23(25(19)28-22)10-21-20(26(29)31)13-34-24(30)11-27(21,6)32/h7-10,14-15,32H,11-13H2,1-6H3.

What are the key properties of (20-hydroxy-10,20-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl) dipropan-2-yl phosphate?

(20-hydroxy-10,20-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl) dipropan-2-yl phosphate has a molecular weight of 542.53 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (20-hydroxy-10,20-dimethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2(11),3,5,7,9,15(21)-heptaen-7-yl) dipropan-2-yl phosphate is sourced from PubChem (CID 25119818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).