[(19S)-10,19-diethyl-14,18-dioxo-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)-heptaen-19-yl] 4-(ethyldisulfanyl)butanoate

C28H31N2O6PS2 — CID 167633728

IUPAC[(19S)-10,19-diethyl-14,18-dioxo-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)-heptaen-19-yl] 4-(ethyldisulfanyl)butanoate
SMILESCCSSCCCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OP)cc1c2CC
InChIInChI=1S/C28H31N2O6PS2/c1-4-17-18-12-16(36-37)9-10-22(18)29-25-19(17)14-30-23(25)13-21-20(26(30)32)15-34-27(33)28(21,5-2)35-24(31)8-7-11-39-38-6-3/h9-10,12-13H,4-8,11,14-15,37H2,1-3H3/t28-/m0/s1
InChIKeySDRSOSWUWXFARC-NDEPHWFRSA-N
MW586.67 g/mol
LogP5.54
Rot. Bonds10

About [(19S)-10,19-diethyl-14,18-dioxo-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)-heptaen-19-yl] 4-(ethyldisulfanyl)butanoate

[(19S)-10,19-diethyl-14,18-dioxo-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)-heptaen-19-yl] 4-(ethyldisulfanyl)butanoate (PubChem CID 167633728) has the molecular formula C28H31N2O6PS2 and a molecular weight of 586.67 g/mol. Its IUPAC name is [(19S)-10,19-diethyl-14,18-dioxo-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)-heptaen-19-yl] 4-(ethyldisulfanyl)butanoate.

Molecular Properties

Compound Name[(19S)-10,19-diethyl-14,18-dioxo-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)-heptaen-19-yl] 4-(ethyldisulfanyl)butanoate
PubChem CID167633728
Molecular FormulaC28H31N2O6PS2
Molecular Weight586.67 g/mol
Exact Mass586.14
IUPAC Name[(19S)-10,19-diethyl-14,18-dioxo-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)-heptaen-19-yl] 4-(ethyldisulfanyl)butanoate
SMILESCCSSCCCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OP)cc1c2CC
InChIInChI=1S/C28H31N2O6PS2/c1-4-17-18-12-16(36-37)9-10-22(18)29-25-19(17)14-30-23(25)13-21-20(26(30)32)15-34-27(33)28(21,5-2)35-24(31)8-7-11-39-38-6-3/h9-10,12-13H,4-8,11,14-15,37H2,1-3H3/t28-/m0/s1
InChIKeySDRSOSWUWXFARC-NDEPHWFRSA-N
XLogP5.54
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.67
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(19S)-10,19-diethyl-14,18-dioxo-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)-heptaen-19-yl] 4-(ethyldisulfanyl)butanoate with MolForge

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Related Compounds

[(19S)-19-dodecanoyloxy-10,19-diethyl-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] dodecanoate
CID 11181807
[(19S)-10,19-diethyl-7-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-19-yl] 2-(ethyldisulfanyl)ethyl carbonate
CID 167631649
(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
[(19S)-10,19-diethyl-7-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-19-yl] 4-oxohexanoate
CID 58387812
[(19S)-10,19-diethyl-7-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-19-yl] hydrogen carbonate
CID 126663211
(10,19-diethyl-7-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-19-yl) carbonochloridate
CID 90191282
[(19S)-10,19-diethyl-7-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-19-yl] carbamate
CID 139468397
[(19S)-19-ethyl-10-(hydroxymethyl)-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] 5-bromopentanoate
CID 58869994
(19S)-10,19-diethyl-7-methoxy-19-sulfanyloxy-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 59882187
[10,19-diethyl-7-[2-[hydroxy(dimethyl)silyl]-2-methylpropoxy]-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-19-yl] carbonochloridate
CID 88912394
2-[[5-[(19S)-19-[4-(1-carboxypentylamino)-4-oxobutanoyl]oxy-10,19-diethyl-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]-4-oxopentanoyl]amino]hexanoic acid
CID 118593593
[(19R)-10,19-diethyl-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 167261096

Frequently Asked Questions

What is the IUPAC name of [(19S)-10,19-diethyl-14,18-dioxo-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)-heptaen-19-yl] 4-(ethyldisulfanyl)butanoate?
The IUPAC name of [(19S)-10,19-diethyl-14,18-dioxo-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)-heptaen-19-yl] 4-(ethyldisulfanyl)butanoate (CID 167633728) is [(19S)-10,19-diethyl-14,18-dioxo-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)-heptaen-19-yl] 4-(ethyldisulfanyl)butanoate.
What is the SMILES notation for [(19S)-10,19-diethyl-14,18-dioxo-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)-heptaen-19-yl] 4-(ethyldisulfanyl)butanoate?
The canonical SMILES for [(19S)-10,19-diethyl-14,18-dioxo-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)-heptaen-19-yl] 4-(ethyldisulfanyl)butanoate is CCSSCCCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OP)cc1c2CC.
What is the InChIKey of [(19S)-10,19-diethyl-14,18-dioxo-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)-heptaen-19-yl] 4-(ethyldisulfanyl)butanoate?
The InChIKey is SDRSOSWUWXFARC-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H31N2O6PS2/c1-4-17-18-12-16(36-37)9-10-22(18)29-25-19(17)14-30-23(25)13-21-20(26(30)32)15-34-27(33)28(21,5-2)35-24(31)8-7-11-39-38-6-3/h9-10,12-13H,4-8,11,14-15,37H2,1-3H3/t28-/m0/s1.
What are the key properties of [(19S)-10,19-diethyl-14,18-dioxo-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)-heptaen-19-yl] 4-(ethyldisulfanyl)butanoate?
[(19S)-10,19-diethyl-14,18-dioxo-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)-heptaen-19-yl] 4-(ethyldisulfanyl)butanoate has a molecular weight of 586.67 g/mol, XLogP of 5.54, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(19S)-10,19-diethyl-14,18-dioxo-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)-heptaen-19-yl] 4-(ethyldisulfanyl)butanoate is sourced from PubChem (CID 167633728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).