(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

C26H28N2O4 — CID 170321855

IUPAC(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
SMILESC=C1OCc2c(cc3n(c2=O)Cc2c-3nc3ccc(OC(C)C)cc3c2CC)[C@@]1(O)CC
InChIInChI=1S/C26H28N2O4/c1-6-17-18-10-16(32-14(3)4)8-9-22(18)27-24-19(17)12-28-23(24)11-21-20(25(28)29)13-31-15(5)26(21,30)7-2/h8-11,14,30H,5-7,12-13H2,1-4H3/t26-/m1/s1
InChIKeyZUTROWNABFAHDE-AREMUKBSSA-N
MW432.52 g/mol
LogP4.42
Rot. Bonds4

About (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

(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 (PubChem CID 170321855) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170321855
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name(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
SMILESC=C1OCc2c(cc3n(c2=O)Cc2c-3nc3ccc(OC(C)C)cc3c2CC)[C@@]1(O)CC
InChIInChI=1S/C26H28N2O4/c1-6-17-18-10-16(32-14(3)4)8-9-22(18)27-24-19(17)12-28-23(24)11-21-20(25(28)29)13-31-15(5)26(21,30)7-2/h8-11,14,30H,5-7,12-13H2,1-4H3/t26-/m1/s1
InChIKeyZUTROWNABFAHDE-AREMUKBSSA-N
XLogP4.42
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
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
[(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] heptanoate
CID 59667323
[(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
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
(19S)-19-ethyl-7,19-dihydroxy-10-[[hydroxy(dimethyl)silyl]methyl]-18-methylidene-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 165016652
4-[(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)oxysulfanyl]benzoic acid
CID 126639829
[(19S)-10,19-diethyl-19-hydroxy-18-methylidene-14-oxo-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] 2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoate
CID 142168332
(19S)-10,19-diethyl-7,19-dihydroxy-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;[(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] propanoate;propanoic acid
CID 159441978
[(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-(2-hydroxyethyl)-N-methylcarbamate
CID 134572510

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1OCc2c(cc3n(c2=O)Cc2c-3nc3ccc(OC(C)C)cc3c2CC)[C@@]1(O)CC.
What is the InChIKey of (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?
The InChIKey is ZUTROWNABFAHDE-AREMUKBSSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-6-17-18-10-16(32-14(3)4)8-9-22(18)27-24-19(17)12-28-23(24)11-21-20(25(28)29)13-31-15(5)26(21,30)7-2/h8-11,14,30H,5-7,12-13H2,1-4H3/t26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 432.52 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170321855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).