(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) oxolan-2-ylmethyl hydrogen phosphite;ethane

C25H27N2O7P — CID 144515879

IUPAC(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) oxolan-2-ylmethyl hydrogen phosphite;ethane
SMILESCC.O=C1OCc2c(cc3n(c2=O)Cc2cc4ccccc4nc2-3)C1OP(O)OCC1CCCO1
InChIInChI=1S/C23H21N2O7P.C2H6/c26-22-17-12-30-23(27)21(32-33(28)31-11-15-5-3-7-29-15)16(17)9-19-20-14(10-25(19)22)8-13-4-1-2-6-18(13)24-20;1-2/h1-2,4,6,8-9,15,21,28H,3,5,7,10-12H2;1-2H3
InChIKeyXFTSVLZSVUDHMW-UHFFFAOYSA-N
MW498.47 g/mol
LogP3.98
Rot. Bonds5

About (14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) oxolan-2-ylmethyl hydrogen phosphite;ethane

(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) oxolan-2-ylmethyl hydrogen phosphite;ethane (PubChem CID 144515879) has the molecular formula C25H27N2O7P and a molecular weight of 498.47 g/mol. Its IUPAC name is (14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) oxolan-2-ylmethyl hydrogen phosphite;ethane.

Molecular Properties

Compound Name(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) oxolan-2-ylmethyl hydrogen phosphite;ethane
PubChem CID144515879
Molecular FormulaC25H27N2O7P
Molecular Weight498.47 g/mol
Exact Mass498.16
IUPAC Name(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) oxolan-2-ylmethyl hydrogen phosphite;ethane
SMILESCC.O=C1OCc2c(cc3n(c2=O)Cc2cc4ccccc4nc2-3)C1OP(O)OCC1CCCO1
InChIInChI=1S/C23H21N2O7P.C2H6/c26-22-17-12-30-23(27)21(32-33(28)31-11-15-5-3-7-29-15)16(17)9-19-20-14(10-25(19)22)8-13-4-1-2-6-18(13)24-20;1-2/h1-2,4,6,8-9,15,21,28H,3,5,7,10-12H2;1-2H3
InChIKeyXFTSVLZSVUDHMW-UHFFFAOYSA-N
XLogP3.98
TPSA109.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) oxolan-2-ylmethyl hydrogen phosphite;ethane with MolForge

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Related Compounds

(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) propanoate
CID 166810931
(19S)-19-(2-amino-1-hydroxypropoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 59988041
ethane;[1-[8-(methoxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-oxoethyl] oxolan-2-ylmethyl hydrogen phosphite
CID 144515875
19-nitroso-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 174245560
ethyl-(7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl)phosphinous acid
CID 176554330
[4-[(2-amino-4-nitrosobutanoyl)amino]phenyl]methyl (14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) carbonate;ethane
CID 144972761
19-hydroxy-8-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 143551410
ethane;19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione;sulfanol
CID 143616490
[(19S)-10-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate
CID 171621945
7-bromo-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 171092240
(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) 2-[6-[[2-(2-methylprop-2-enoylamino)acetyl]amino]hexanoylamino]acetate
CID 143793810
(19S)-19-cyclopropyl-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 145418842

Frequently Asked Questions

What is the IUPAC name of (14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) oxolan-2-ylmethyl hydrogen phosphite;ethane?
The IUPAC name of (14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) oxolan-2-ylmethyl hydrogen phosphite;ethane (CID 144515879) is (14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) oxolan-2-ylmethyl hydrogen phosphite;ethane.
What is the SMILES notation for (14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) oxolan-2-ylmethyl hydrogen phosphite;ethane?
The canonical SMILES for (14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) oxolan-2-ylmethyl hydrogen phosphite;ethane is CC.O=C1OCc2c(cc3n(c2=O)Cc2cc4ccccc4nc2-3)C1OP(O)OCC1CCCO1.
What is the InChIKey of (14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) oxolan-2-ylmethyl hydrogen phosphite;ethane?
The InChIKey is XFTSVLZSVUDHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N2O7P.C2H6/c26-22-17-12-30-23(27)21(32-33(28)31-11-15-5-3-7-29-15)16(17)9-19-20-14(10-25(19)22)8-13-4-1-2-6-18(13)24-20;1-2/h1-2,4,6,8-9,15,21,28H,3,5,7,10-12H2;1-2H3.
What are the key properties of (14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) oxolan-2-ylmethyl hydrogen phosphite;ethane?
(14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) oxolan-2-ylmethyl hydrogen phosphite;ethane has a molecular weight of 498.47 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl) oxolan-2-ylmethyl hydrogen phosphite;ethane is sourced from PubChem (CID 144515879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).