(10,20-diethyl-20-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaen-7-yl) dipropan-2-yl phosphate

C29H35N2O8P — CID 56851525

IUPAC(10,20-diethyl-20-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaen-7-yl) dipropan-2-yl phosphate
SMILESCCc1c2c(nc3ccc(OP(=O)(OC(C)C)OC(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)CC3(O)CC
InChIInChI=1S/C29H35N2O8P/c1-7-19-20-11-18(39-40(35,37-16(3)4)38-17(5)6)9-10-24(20)30-27-21(19)14-31-25(27)12-23-22(28(31)33)15-36-26(32)13-29(23,34)8-2/h9-12,16-17,34H,7-8,13-15H2,1-6H3
InChIKeyQVKMDOUKMIWGBV-UHFFFAOYSA-N
MW570.58 g/mol
LogP5.37
Rot. Bonds8

About (10,20-diethyl-20-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaen-7-yl) dipropan-2-yl phosphate

(10,20-diethyl-20-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaen-7-yl) dipropan-2-yl phosphate (PubChem CID 56851525) has the molecular formula C29H35N2O8P and a molecular weight of 570.58 g/mol. Its IUPAC name is (10,20-diethyl-20-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaen-7-yl) dipropan-2-yl phosphate.

Molecular Properties

Compound Name(10,20-diethyl-20-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaen-7-yl) dipropan-2-yl phosphate
PubChem CID56851525
Molecular FormulaC29H35N2O8P
Molecular Weight570.58 g/mol
Exact Mass570.21
IUPAC Name(10,20-diethyl-20-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaen-7-yl) dipropan-2-yl phosphate
SMILESCCc1c2c(nc3ccc(OP(=O)(OC(C)C)OC(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)CC3(O)CC
InChIInChI=1S/C29H35N2O8P/c1-7-19-20-11-18(39-40(35,37-16(3)4)38-17(5)6)9-10-24(20)30-27-21(19)14-31-25(27)12-23-22(28(31)33)15-36-26(32)13-29(23,34)8-2/h9-12,16-17,34H,7-8,13-15H2,1-6H3
InChIKeyQVKMDOUKMIWGBV-UHFFFAOYSA-N
XLogP5.37
TPSA126.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.58
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (10,20-diethyl-20-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaen-7-yl) dipropan-2-yl phosphate with MolForge

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Related Compounds

(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
[(20R)-20-ethyl-20-hydroxy-10-methyl-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] dihexadecyl phosphate
CID 46888026
(19S)-10,19-diethyl-19-hydroxy-18-methylidene-7-propan-2-yloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-14-one
CID 170321855
(19S)-7-[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]peroxy]-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 155779325
(19S)-10,19-diethyl-19-hydroxy-7-methoxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 11133259
(19S)-10,19-diethyl-19-hydroxy-7-phosphanyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 155483007
20-ethyl-7,20-dihydroxy-10-methyl-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)-heptaene-14,18-dione
CID 46839093
10-[(dimethylamino)methyl]-20-ethyl-20-hydroxy-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4,6,8,10,15(21)-heptaene-14,18-dione
CID 70248016
7-tert-butylperoxy-10,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
CID 118888834
1-chloroethyl (10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) carbonate
CID 123339502
benzyl (2S)-2-[[[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]oxy-(methoxymethyl)phosphoryl]amino]propanoate
CID 130323992
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] N-methoxycarbamate
CID 87770540

Frequently Asked Questions

What is the IUPAC name of (10,20-diethyl-20-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaen-7-yl) dipropan-2-yl phosphate?
The IUPAC name of (10,20-diethyl-20-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaen-7-yl) dipropan-2-yl phosphate (CID 56851525) is (10,20-diethyl-20-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaen-7-yl) dipropan-2-yl phosphate.
What is the SMILES notation for (10,20-diethyl-20-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaen-7-yl) dipropan-2-yl phosphate?
The canonical SMILES for (10,20-diethyl-20-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaen-7-yl) dipropan-2-yl phosphate is CCc1c2c(nc3ccc(OP(=O)(OC(C)C)OC(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)CC3(O)CC.
What is the InChIKey of (10,20-diethyl-20-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaen-7-yl) dipropan-2-yl phosphate?
The InChIKey is QVKMDOUKMIWGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N2O8P/c1-7-19-20-11-18(39-40(35,37-16(3)4)38-17(5)6)9-10-24(20)30-27-21(19)14-31-25(27)12-23-22(28(31)33)15-36-26(32)13-29(23,34)8-2/h9-12,16-17,34H,7-8,13-15H2,1-6H3.
What are the key properties of (10,20-diethyl-20-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaen-7-yl) dipropan-2-yl phosphate?
(10,20-diethyl-20-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaen-7-yl) dipropan-2-yl phosphate has a molecular weight of 570.58 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (10,20-diethyl-20-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaen-7-yl) dipropan-2-yl phosphate is sourced from PubChem (CID 56851525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).